#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:08:19 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/01/7100188.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7100188
loop_
_publ_author_name
'Richard Gandour'
'B. Scott Day'
'Brett L. Kite'
'Melinda K. McPherson'
'John R. Morris'
'C. Slebodnik'
'Andre A. Williams'
_publ_section_title
;
Homologous, Long-chain Alkyl Dendrons Form Homologous
Thin Films on Silver Oxide Surfaces.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506710c
_journal_year                    2005
_chemical_formula_moiety         'C24 H43 N O7'
_chemical_formula_sum            'C24 H43 N O7'
_chemical_formula_weight         457.59
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.557(11)
_cell_angle_beta                 91.632(11)
_cell_angle_gamma                91.894(12)
_cell_formula_units_Z            4
_cell_length_a                   5.4497(8)
_cell_length_b                   15.755(2)
_cell_length_c                   29.520(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2527.2(6)
_diffrn_ambient_temperature      100(2)
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_crystal_density_diffrn    1.203
_cod_database_code               7100188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9402(5) -0.22753(18) 0.18696(10) 0.0295(7) Uani 1 1 d . . .
O2 O 0.6199(6) -0.31127(18) 0.20437(11) 0.0348(8) Uani 1 1 d . . .
H2C H 0.7297 -0.3462 0.2090 0.052 Uiso 1 1 calc R . .
O3 O -0.0527(5) -0.08821(18) 0.03149(9) 0.0293(7) Uani 1 1 d . . .
O4 O 0.1958(6) -0.18031(19) -0.00359(10) 0.0337(8) Uani 1 1 d . . .
H4A H 0.0900 -0.1783 -0.0247 0.050 Uiso 1 1 calc R . .
O5 O 0.1050(6) 0.16500(18) 0.07480(10) 0.0307(7) Uani 1 1 d . . .
O6 O 0.3519(5) 0.07355(17) 0.03878(9) 0.0281(7) Uani 1 1 d . . .
H6C H 0.2492 0.0779 0.0173 0.042 Uiso 1 1 calc R . .
O7 O 0.6665(5) 0.05544(18) 0.22407(9) 0.0271(7) Uani 1 1 d . . .
O8 O 0.4314(6) 0.66534(17) 0.07165(9) 0.0294(7) Uani 1 1 d . . .
O9 O 0.1575(5) 0.57057(17) 0.03766(9) 0.0273(7) Uani 1 1 d . . .
H9C H 0.2505 0.5745 0.0156 0.041 Uiso 1 1 calc R . .
O10 O 0.5692(5) 0.41664(18) 0.03401(9) 0.0294(7) Uani 1 1 d . . .
O11 O 0.2972(6) 0.32064(19) 0.00055(10) 0.0339(8) Uani 1 1 d . . .
H11A H 0.3952 0.3223 -0.0209 0.051 Uiso 1 1 calc R . .
O12 O -0.3742(6) 0.26840(18) 0.19147(10) 0.0313(7) Uani 1 1 d . . .
O13 O -0.0504(6) 0.19106(18) 0.20917(12) 0.0376(8) Uani 1 1 d . . .
H13C H -0.1589 0.1530 0.2126 0.056 Uiso 1 1 calc R . .
O14 O -0.0976(5) 0.55937(17) 0.22399(9) 0.0268(7) Uani 1 1 d . . .
N1 N 0.3342(6) -0.0029(2) 0.18464(10) 0.0217(8) Uani 1 1 d . . .
H1A H 0.1737 -0.0110 0.1850 0.026 Uiso 1 1 calc R . .
N2 N 0.2287(6) 0.5059(2) 0.18680(10) 0.0210(7) Uani 1 1 d . . .
H2D H 0.3896 0.5024 0.1878 0.025 Uiso 1 1 calc R . .
C1 C 0.4571(7) -0.0339(2) 0.14284(13) 0.0232(9) Uani 1 1 d . . .
C2 C 0.6389(7) -0.1026(2) 0.15422(14) 0.0226(9) Uani 1 1 d . . .
H2A H 0.7219 -0.1211 0.1261 0.027 Uiso 1 1 calc R . .
H2B H 0.7663 -0.0766 0.1758 0.027 Uiso 1 1 calc R . .
C3 C 0.5273(8) -0.1812(2) 0.17458(14) 0.0249(9) Uani 1 1 d . . .
H3A H 0.4313 -0.1633 0.2013 0.030 Uiso 1 1 calc R . .
H3B H 0.4137 -0.2117 0.1519 0.030 Uiso 1 1 calc R . .
C4 C 0.7222(8) -0.2400(3) 0.18877(13) 0.0248(9) Uani 1 1 d . . .
C5 C 0.2498(8) -0.0712(3) 0.11066(13) 0.0236(9) Uani 1 1 d . . .
H5A H 0.1468 -0.1109 0.1274 0.028 Uiso 1 1 calc R . .
H5B H 0.1452 -0.0243 0.1020 0.028 Uiso 1 1 calc R . .
C6 C 0.3338(7) -0.1183(3) 0.06750(13) 0.0240(9) Uani 1 1 d . . .
H6A H 0.4790 -0.0875 0.0563 0.029 Uiso 1 1 calc R . .
H6B H 0.3849 -0.1757 0.0748 0.029 Uiso 1 1 calc R . .
C7 C 0.1398(9) -0.1271(3) 0.03064(14) 0.0265(10) Uani 1 1 d . . .
C8 C 0.6006(8) 0.0399(2) 0.12194(14) 0.0249(9) Uani 1 1 d . . .
H8A H 0.7465 0.0555 0.1418 0.030 Uiso 1 1 calc R . .
H8B H 0.6608 0.0184 0.0922 0.030 Uiso 1 1 calc R . .
C9 C 0.4599(8) 0.1207(3) 0.11481(14) 0.0291(10) Uani 1 1 d . . .
H9A H 0.3660 0.1337 0.1425 0.035 Uiso 1 1 calc R . .
H9B H 0.5823 0.1680 0.1126 0.035 Uiso 1 1 calc R . .
C10 C 0.2861(8) 0.1214(2) 0.07493(13) 0.0241(9) Uani 1 1 d . . .
C11 C 0.4440(8) 0.0365(2) 0.22207(14) 0.0240(9) Uani 1 1 d . . .
C12 C 0.2829(8) 0.0525(3) 0.26220(14) 0.0273(10) Uani 1 1 d . . .
H12A H 0.2950 0.0044 0.2821 0.033 Uiso 1 1 calc R . .
H12B H 0.1099 0.0543 0.2512 0.033 Uiso 1 1 calc R . .
C13 C 0.3513(8) 0.1348(3) 0.28979(14) 0.0291(10) Uani 1 1 d . . .
H13A H 0.3268 0.1833 0.2706 0.035 Uiso 1 1 calc R . .
H13B H 0.5275 0.1349 0.2989 0.035 Uiso 1 1 calc R . .
C14 C 0.1994(8) 0.1468(3) 0.33214(14) 0.0308(10) Uani 1 1 d . . .
H14A H 0.2163 0.0966 0.3504 0.037 Uiso 1 1 calc R . .
H14B H 0.0241 0.1499 0.3229 0.037 Uiso 1 1 calc R . .
C15 C 0.2766(9) 0.2270(3) 0.36159(13) 0.0310(10) Uani 1 1 d . . .
H15A H 0.4557 0.2264 0.3681 0.037 Uiso 1 1 calc R . .
H15B H 0.2449 0.2773 0.3441 0.037 Uiso 1 1 calc R . .
C16 C 0.1461(9) 0.2370(3) 0.40635(15) 0.0341(11) Uani 1 1 d . . .
H16A H 0.1703 0.1857 0.4234 0.041 Uiso 1 1 calc R . .
H16B H -0.0323 0.2413 0.4000 0.041 Uiso 1 1 calc R . .
C17 C 0.2395(9) 0.3156(3) 0.43570(14) 0.0318(10) Uani 1 1 d . . .
H17A H 0.4195 0.3124 0.4403 0.038 Uiso 1 1 calc R . .
H17B H 0.2083 0.3668 0.4189 0.038 Uiso 1 1 calc R . .
C18 C 0.1246(9) 0.3268(3) 0.48200(14) 0.0315(11) Uani 1 1 d . . .
H18A H 0.1500 0.2751 0.4987 0.038 Uiso 1 1 calc R . .
H18B H -0.0546 0.3331 0.4777 0.038 Uiso 1 1 calc R . .
C19 C 0.2327(9) 0.4041(3) 0.51033(14) 0.0317(11) Uani 1 1 d . . .
H19A H 0.4123 0.3978 0.5138 0.038 Uiso 1 1 calc R . .
H19B H 0.2062 0.4554 0.4933 0.038 Uiso 1 1 calc R . .
C20 C 0.1286(9) 0.4187(3) 0.55717(14) 0.0320(11) Uani 1 1 d . . .
H20A H 0.1506 0.3672 0.5742 0.038 Uiso 1 1 calc R . .
H20B H -0.0499 0.4277 0.5540 0.038 Uiso 1 1 calc R . .
C21 C 0.2509(9) 0.4948(3) 0.58390(14) 0.0317(11) Uani 1 1 d . . .
H21A H 0.2296 0.5457 0.5663 0.038 Uiso 1 1 calc R . .
H21B H 0.4293 0.4853 0.5865 0.038 Uiso 1 1 calc R . .
C22 C 0.1563(9) 0.5139(3) 0.63142(14) 0.0302(10) Uani 1 1 d . . .
H22A H -0.0221 0.5237 0.6292 0.036 Uiso 1 1 calc R . .
H22B H 0.1800 0.4639 0.6496 0.036 Uiso 1 1 calc R . .
C23 C 0.2857(10) 0.5911(3) 0.65555(14) 0.0370(12) Uani 1 1 d . . .
H23A H 0.2641 0.6404 0.6368 0.044 Uiso 1 1 calc R . .
H23B H 0.4637 0.5807 0.6577 0.044 Uiso 1 1 calc R . .
C24 C 0.1976(11) 0.6143(3) 0.70294(15) 0.0467(14) Uani 1 1 d . . .
H24A H 0.2904 0.6649 0.7159 0.070 Uiso 1 1 calc R . .
H24B H 0.2233 0.5668 0.7222 0.070 Uiso 1 1 calc R . .
H24C H 0.0224 0.6263 0.7013 0.070 Uiso 1 1 calc R . .
C25 C 0.0959(7) 0.4692(2) 0.14522(13) 0.0214(9) Uani 1 1 d . . .
C26 C -0.0538(8) 0.5381(2) 0.12226(13) 0.0246(9) Uani 1 1 d . . .
H26A H -0.1227 0.5130 0.0929 0.030 Uiso 1 1 calc R . .
H26B H -0.1937 0.5525 0.1416 0.030 Uiso 1 1 calc R . .
C27 C 0.0877(8) 0.6206(2) 0.11356(14) 0.0277(10) Uani 1 1 d . . .
H27A H -0.0327 0.6658 0.1108 0.033 Uiso 1 1 calc R . .
H27B H 0.1939 0.6367 0.1407 0.033 Uiso 1 1 calc R . .
C28 C 0.2459(8) 0.6203(2) 0.07269(13) 0.0253(10) Uani 1 1 d . . .
C29 C 0.2957(7) 0.4337(2) 0.11380(13) 0.0210(9) Uani 1 1 d . . .
H29A H 0.3989 0.4818 0.1042 0.025 Uiso 1 1 calc R . .
H29B H 0.4027 0.3972 0.1313 0.025 Uiso 1 1 calc R . .
C30 C 0.1946(8) 0.3822(3) 0.07177(13) 0.0244(9) Uani 1 1 d . . .
H30A H 0.1455 0.3244 0.0803 0.029 Uiso 1 1 calc R . .
H30B H 0.0455 0.4093 0.0603 0.029 Uiso 1 1 calc R . .
C31 C 0.3755(8) 0.3749(3) 0.03431(13) 0.0227(9) Uani 1 1 d . . .
C32 C -0.0817(7) 0.3978(2) 0.15783(13) 0.0219(9) Uani 1 1 d . . .
H32A H -0.2021 0.4225 0.1789 0.026 Uiso 1 1 calc R . .
H32B H -0.1737 0.3757 0.1299 0.026 Uiso 1 1 calc R . .
C33 C 0.0337(8) 0.3236(2) 0.17962(15) 0.0267(10) Uani 1 1 d . . .
H33A H 0.1439 0.2951 0.1578 0.032 Uiso 1 1 calc R . .
H33B H 0.1346 0.3452 0.2066 0.032 Uiso 1 1 calc R . .
C34 C -0.1558(9) 0.2599(3) 0.19382(14) 0.0272(10) Uani 1 1 d . . .
C35 C 0.1244(8) 0.5444(2) 0.22340(13) 0.0218(9) Uani 1 1 d . . .
C36 C 0.2927(8) 0.5645(3) 0.26506(13) 0.0252(9) Uani 1 1 d . . .
H36A H 0.4643 0.5710 0.2553 0.030 Uiso 1 1 calc R . .
H36B H 0.2840 0.5163 0.2850 0.030 Uiso 1 1 calc R . .
C37 C 0.2231(8) 0.6464(2) 0.29220(13) 0.0238(9) Uani 1 1 d . . .
H37A H 0.2520 0.6956 0.2736 0.029 Uiso 1 1 calc R . .
H37B H 0.0458 0.6429 0.2986 0.029 Uiso 1 1 calc R . .
C38 C 0.3692(8) 0.6608(3) 0.33672(14) 0.0288(10) Uani 1 1 d . . .
H38A H 0.5443 0.6720 0.3303 0.035 Uiso 1 1 calc R . .
H38B H 0.3578 0.6087 0.3538 0.035 Uiso 1 1 calc R . .
C39 C 0.2747(8) 0.7356(3) 0.36570(13) 0.0275(10) Uani 1 1 d . . .
H39A H 0.0962 0.7259 0.3695 0.033 Uiso 1 1 calc R . .
H39B H 0.2968 0.7878 0.3490 0.033 Uiso 1 1 calc R . .
C40 C 0.3985(8) 0.7512(3) 0.41292(14) 0.0304(10) Uani 1 1 d . . .
H40A H 0.5750 0.7656 0.4096 0.037 Uiso 1 1 calc R . .
H40B H 0.3856 0.6984 0.4294 0.037 Uiso 1 1 calc R . .
C41 C 0.2794(9) 0.8237(3) 0.44067(13) 0.0296(10) Uani 1 1 d . . .
H41A H 0.2954 0.8763 0.4241 0.035 Uiso 1 1 calc R . .
H41B H 0.1019 0.8096 0.4428 0.035 Uiso 1 1 calc R . .
C42 C 0.3890(8) 0.8416(3) 0.48860(13) 0.0294(10) Uani 1 1 d . . .
H42A H 0.5650 0.8583 0.4868 0.035 Uiso 1 1 calc R . .
H42B H 0.3775 0.7890 0.5052 0.035 Uiso 1 1 calc R . .
C43 C 0.2569(8) 0.9124(3) 0.51491(13) 0.0281(10) Uani 1 1 d . . .
H43A H 0.2686 0.9646 0.4979 0.034 Uiso 1 1 calc R . .
H43B H 0.0808 0.8955 0.5161 0.034 Uiso 1 1 calc R . .
C44 C 0.3562(8) 0.9334(3) 0.56313(13) 0.0292(10) Uani 1 1 d . . .
H44A H 0.3467 0.8813 0.5802 0.035 Uiso 1 1 calc R . .
H44B H 0.5312 0.9518 0.5622 0.035 Uiso 1 1 calc R . .
C45 C 0.2158(8) 1.0027(3) 0.58791(13) 0.0279(10) Uani 1 1 d . . .
H45A H 0.0409 0.9839 0.5884 0.033 Uiso 1 1 calc R . .
H45B H 0.2248 1.0542 0.5703 0.033 Uiso 1 1 calc R . .
C46 C 0.3056(8) 1.0271(3) 0.63647(13) 0.0275(10) Uani 1 1 d . . .
H46A H 0.2935 0.9764 0.6545 0.033 Uiso 1 1 calc R . .
H46B H 0.4807 1.0459 0.6363 0.033 Uiso 1 1 calc R . .
C47 C 0.1595(9) 1.0976(3) 0.65890(14) 0.0349(11) Uani 1 1 d . . .
H47A H 0.1684 1.1474 0.6401 0.042 Uiso 1 1 calc R . .
H47B H -0.0148 1.0779 0.6592 0.042 Uiso 1 1 calc R . .
C48 C 0.2434(10) 1.1260(3) 0.70701(15) 0.0402(12) Uani 1 1 d . . .
H48A H 0.1396 1.1715 0.7187 0.060 Uiso 1 1 calc R . .
H48B H 0.4146 1.1472 0.7071 0.060 Uiso 1 1 calc R . .
H48C H 0.2304 1.0777 0.7263 0.060 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.201(5) . ?
O2 C4 1.349(5) . ?
O3 C7 1.232(5) . ?
O4 C7 1.321(5) . ?
O5 C10 1.221(5) . ?
O6 C10 1.333(5) . ?
O7 C11 1.238(5) . ?
O8 C28 1.218(5) . ?
O9 C28 1.327(5) . ?
O10 C31 1.226(5) . ?
O11 C31 1.324(5) . ?
O12 C34 1.203(5) . ?
O13 C34 1.341(5) . ?
O14 C35 1.240(5) . ?
N1 C11 1.348(5) . ?
N1 C1 1.484(5) . ?
N2 C35 1.355(5) . ?
N2 C25 1.482(5) . ?
C1 C5 1.533(5) . ?
C1 C2 1.538(5) . ?
C1 C8 1.549(5) . ?
C2 C3 1.525(5) . ?
C3 C4 1.501(6) . ?
C5 C6 1.524(5) . ?
C6 C7 1.492(6) . ?
C8 C9 1.531(5) . ?
C9 C10 1.491(6) . ?
C11 C12 1.508(6) . ?
C12 C13 1.518(6) . ?
C13 C14 1.524(6) . ?
C14 C15 1.529(6) . ?
C15 C16 1.520(6) . ?
C16 C17 1.531(6) . ?
C17 C18 1.522(6) . ?
C18 C19 1.525(6) . ?
C19 C20 1.517(6) . ?
C20 C21 1.518(6) . ?
C21 C22 1.525(6) . ?
C22 C23 1.514(6) . ?
C23 C24 1.519(6) . ?
C25 C32 1.530(5) . ?
C25 C29 1.547(5) . ?
C25 C26 1.556(5) . ?
C26 C27 1.528(6) . ?
C27 C28 1.502(6) . ?
C29 C30 1.519(5) . ?
C30 C31 1.504(6) . ?
C32 C33 1.515(5) . ?
C33 C34 1.503(6) . ?
C35 C36 1.524(5) . ?
C36 C37 1.539(5) . ?
C37 C38 1.518(6) . ?
C38 C39 1.525(6) . ?
C39 C40 1.534(5) . ?
C40 C41 1.537(6) . ?
C41 C42 1.526(6) . ?
C42 C43 1.531(6) . ?
C43 C44 1.521(5) . ?
C44 C45 1.517(6) . ?
C45 C46 1.524(5) . ?
C46 C47 1.517(6) . ?
C47 C48 1.516(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17286055
