#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/74/2007425.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_2007425 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 1013 _journal_page_last 1016 _publ_section_title ; sp-(R)-9-(o-tert-Butylphenyl)-9-hydroxy-N- [(S)-\a-methylbenzyl]fluorene-2-carboxamide--Acetone: a Novel 1:1 Cavitate ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' _[local]_cod_cif_authors_sg_Hall 'P 2y1' loop_ _publ_author_name 'Hou, Yuqing' 'Meyers, Cal Y.' 'Robinson, Paul D.' _chemical_formula_moiety 'C32 H31 N1 O2 , C3 H6 O' _chemical_formula_sum 'C35 H37 N O3' _[local]_cod_chemical_formula_sum_orig 'C35 H37 N1 O3' _chemical_formula_weight 519.68 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.570(2) _cell_length_b 12.4127(15) _cell_length_c 14.549(2) _cell_angle_alpha 90.00 _cell_angle_beta 106.502(15) _cell_angle_gamma 90.00 _cell_volume 1484.0(4) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.163 _diffrn_ambient_temperature 296 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 .7096(3) .4206(2) .1000(2) .0457(7) Uani d . 1 . O O2 .4460(3) .9095(2) .0930(2) .0495(7) Uani d . 1 . O O3 .7634(5) .7158(4) .4039(3) .115(2) Uani d . 1 . O N1 .6178(4) .8564(3) .2327(2) .0509(9) Uani d . 1 . N C1 .5501(4) .6355(3) .1622(2) .0391(9) Uani d . 1 . C C2 .4461(4) .7226(3) .1305(2) .0381(9) Uani d . 1 . C C3 .2895(4) .7055(3) .0737(3) .0441(10) Uani d . 1 . C C4 .2332(4) .6020(3) .0471(3) .0468(10) Uani d . 1 . C C4a .3378(4) .5155(3) .0770(3) .0402(9) Uani d . 1 . C C4b .3124(4) .3998(3) .0566(2) .0389(9) Uani d . 1 . C C5 .1786(5) .3448(4) .0006(3) .0510(10) Uani d . 1 . C C6 .1904(5) .2334(4) -.0064(3) .0577(12) Uani d . 1 . C C7 .3292(5) .1787(4) .0413(3) .0569(11) Uani d . 1 . C C8 .4645(5) .2349(3) .0962(3) .0520(10) Uani d . 1 . C C8a .4547(4) .3456(3) .1029(3) .0410(9) Uani d . 1 . C C9 .5910(4) .4252(3) .1510(2) .0387(9) Uani d . 1 . C C9a .4971(4) .5318(3) .1335(2) .0370(8) Uani d . 1 . C C10 .5032(4) .8364(3) .1501(3) .0403(9) Uani d . 1 . C C11 .6968(5) .9612(3) .2560(3) .0543(11) Uani d . 1 . C C12 .6960(6) .9949(5) .3568(4) .086(2) Uani d . 1 . C C13 .8667(5) .9616(3) .2443(3) .0494(10) Uani d . 1 . C C14 .9710(6) .8740(4) .2708(3) .0716(14) Uani d . 1 . C C15 1.1259(7) .8766(5) .2599(4) .089(2) Uani d . 1 . C C16 1.1775(6) .9677(6) .2225(4) .085(2) Uani d . 1 . C C17 1.0764(6) 1.0545(5) .1969(3) .0766(14) Uani d . 1 . C C18 .9236(6) 1.0504(4) .2084(3) .0659(13) Uani d . 1 . C C19 .8123(10) .6186(6) .5440(4) .152(3) Uani d . 1 . C C20 .7062(8) .6615(4) .4540(4) .083(2) Uani d . 1 . C C21 .5322(9) .6362(7) .4228(5) .139(3) Uani d . 1 . C C1' .6684(4) .3993(3) .2591(2) .0395(8) Uani d . 1 . C C2' .8323(4) .4010(3) .3149(2) .0442(9) Uani d . 1 . C C3' .8608(5) .3641(4) .4100(3) .0670(13) Uani d . 1 . C C4' .7419(6) .3317(5) .4500(3) .077(2) Uani d . 1 . C C5' .5845(6) .3364(4) .3967(3) .0712(14) Uani d . 1 . C C6' .5500(5) .3692(4) .3027(3) .0555(11) Uani d . 1 . C C7' .9840(4) .4371(3) .2853(3) .0494(10) Uani d . 1 . C C8' 1.0301(5) .3503(4) .2227(3) .0637(12) Uani d . 1 . C C9' 1.1353(5) .4532(5) .3723(3) .077(2) Uani d . 1 . C C10' .9612(5) .5466(4) .2344(3) .0616(12) Uani d . 1 . C H1b .661(4) .411(4) .042(3) .055(12) Uiso d . 1 . H H1a .6461 .8052 .2739 .061 Uiso calc R 1 . H H1 .6544 .6468 .2025 .047 Uiso calc R 1 . H H3 .2207 .7640 .0529 .053 Uiso calc R 1 . H H4 .1268 .5908 .0097 .056 Uiso calc R 1 . H H5 .0837 .3810 -.0313 .061 Uiso calc R 1 . H H6 .1022 .1951 -.0444 .069 Uiso calc R 1 . H H7 .3329 .1041 .0370 .068 Uiso calc R 1 . H H8 .5596 .1986 .1277 .062 Uiso calc R 1 . H H3' .9681 .3617 .4482 .080 Uiso calc R 1 . H H4' .7689 .3068 .5129 .092 Uiso calc R 1 . H H5' .5012 .3177 .4231 .085 Uiso calc R 1 . H H6' .4416 .3714 .2663 .067 Uiso calc R 1 . H H8'a 1.0438 .2825 .2557 .096 Uiso calc R 1 . H H8'b 1.1300 .3700 .2096 .096 Uiso calc R 1 . H H8'c .9453 .3441 .1634 .096 Uiso calc R 1 . H H9'a 1.1583 .3876 .4085 .116 Uiso calc R 1 . H H9'b 1.1145 .5098 .4122 .116 Uiso calc R 1 . H H9'c 1.2270 .4723 .3502 .116 Uiso calc R 1 . H H10a .9325 .5997 .2748 .092 Uiso calc R 1 . H H10b .8761 .5414 .1752 .092 Uiso calc R 1 . H H10c 1.0608 .5673 .2214 .092 Uiso calc R 1 . H H11 .6320 1.0139 .2109 .065 Uiso calc R 1 . H H12a .5865 .9936 .3614 .130 Uiso calc R 1 . H H12b .7394 1.0664 .3696 .130 Uiso calc R 1 . H H12c .7618 .9458 .4028 .130 Uiso calc R 1 . H H14 .9361 .8130 .2963 .086 Uiso calc R 1 . H H15 1.1947 .8176 .2775 .107 Uiso calc R 1 . H H16 1.2815 .9700 .2148 .102 Uiso calc R 1 . H H17 1.1113 1.1159 .1718 .092 Uiso calc R 1 . H H18 .8560 1.1101 .1912 .079 Uiso calc R 1 . H H19a .9216 .6435 .5526 .228 Uiso calc R 1 . H H19b .8103 .5413 .5419 .228 Uiso calc R 1 . H H19c .7745 .6429 .5966 .228 Uiso calc R 1 . H H21a .4827 .6711 .3627 .208 Uiso calc R 1 . H H21b .4820 .6613 .4700 .208 Uiso calc R 1 . H H21c .5178 .5597 .4153 .208 Uiso calc R 1 . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .0452(14) .056(2) .0344(14) -.0003(14) .0093(12) -.0009(13) O2 .065(2) .0365(15) .0387(14) .0078(14) .0011(12) .0021(12) O3 .131(3) .112(3) .084(3) -.018(3) -.002(3) .035(3) N1 .061(2) .036(2) .043(2) -.002(2) -.005(2) .005(2) C1 .036(2) .042(2) .033(2) .000(2) -.0009(15) -.001(2) C1' .046(2) .037(2) .035(2) .008(2) .011(2) .005(2) C2 .045(2) .037(2) .031(2) .000(2) .009(2) -.003(2) C2' .046(2) .040(2) .043(2) .003(2) .006(2) .002(2) C3 .041(2) .041(2) .046(2) .010(2) .004(2) .002(2) C3' .057(3) .086(4) .047(2) .004(3) -.002(2) .016(2) C4 .033(2) .049(3) .051(2) .002(2) -.002(2) -.003(2) C4a .040(2) .042(2) .038(2) .000(2) .008(2) -.002(2) C4b .038(2) .040(2) .037(2) -.006(2) .009(2) -.002(2) C4' .082(3) .100(4) .043(3) -.003(3) .010(2) .022(3) C5 .044(2) .052(3) .055(2) -.005(2) .010(2) -.002(2) C5' .075(3) .088(4) .053(3) .000(3) .023(2) .017(3) C6 .055(3) .054(3) .061(3) -.022(2) .012(2) -.012(2) C6' .047(2) .069(3) .049(2) .001(2) .013(2) .007(2) C7 .071(3) .038(2) .064(3) -.010(2) .024(2) -.005(2) C7' .044(2) .053(3) .046(2) -.001(2) .004(2) -.003(2) C8a .048(2) .036(2) .039(2) -.004(2) .012(2) -.003(2) C8 .054(3) .044(2) .056(3) .006(2) .013(2) .003(2) C8' .051(2) .069(3) .070(3) .010(2) .015(2) -.002(3) C9a .037(2) .039(2) .033(2) .002(2) .007(2) .002(2) C9 .039(2) .038(2) .036(2) .003(2) .007(2) .000(2) C9' .049(2) .104(4) .068(3) -.006(3) -.002(2) -.003(3) C10' .050(2) .057(3) .074(3) -.010(2) .011(2) .005(3) C10 .042(2) .040(2) .037(2) .004(2) .008(2) .000(2) C11 .063(3) .038(2) .054(2) -.002(2) .004(2) -.007(2) C12 .087(4) .085(4) .090(4) -.012(3) .029(3) -.040(3) C13 .056(2) .045(3) .041(2) -.002(2) .004(2) -.008(2) C14 .075(3) .058(3) .077(3) .010(3) .014(3) .003(3) C15 .072(4) .092(5) .097(4) .026(3) .016(3) -.012(3) C16 .068(3) .105(5) .086(4) .000(4) .032(3) -.026(4) C17 .077(3) .080(4) .079(3) -.009(3) .032(3) -.015(3) C18 .069(3) .064(3) .064(3) .002(3) .018(2) -.003(3) C19 .260(9) .091(5) .068(4) -.001(6) -.012(5) .014(4) C20 .126(5) .055(3) .064(3) -.014(3) .023(3) -.006(3) C21 .153(7) .134(7) .144(6) -.030(6) .064(5) -.045(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O2 C10 . 1.235(4) no O3 C20 . 1.195(6) no N1 C10 . 1.342(4) no N1 C11 . 1.460(5) no C1 C9a . 1.390(5) no C1 C2 . 1.394(5) no C1' C6' . 1.392(5) no C1' C2' . 1.408(5) no C1' C9 . 1.558(4) yes C2 C3 . 1.378(5) no C2 C10 . 1.495(5) no C2' C3' . 1.410(5) no C2' C7' . 1.548(5) yes C3 C4 . 1.388(6) no C3' C4' . 1.371(6) no C4 C4a . 1.386(5) no C4a C9a . 1.394(5) no C4a C4b . 1.470(5) no C4b C5 . 1.384(5) no C4b C8a . 1.389(5) no C4' C5' . 1.353(6) no C5 C6 . 1.391(6) no C5' C6' . 1.376(5) no C6 C7 . 1.375(6) no C7 C8 . 1.394(6) no C7' C8' . 1.533(6) yes C7' C9' . 1.546(5) yes C7' C10' . 1.533(6) yes O1 C9 . 1.420(4) yes C8a C8 . 1.381(6) no C8a C9 . 1.538(5) no C9a C9 . 1.532(5) no C11 C13 . 1.513(6) no C11 C12 . 1.527(6) no C13 C18 . 1.368(6) no C13 C14 . 1.390(6) no C14 C15 . 1.382(7) no C15 C16 . 1.380(8) no C16 C17 . 1.367(7) no C17 C18 . 1.367(6) no C19 C20 . 1.466(8) no C20 C21 . 1.464(8) no H19b C3' . 3.03 yes H19b C4' . 2.91 yes H21c C5' . 2.86 yes H21c C6' . 2.93 yes _cod_database_code 2007425