#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2006981.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_2006981 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 267 _journal_page_last 269 _publ_section_title ; (S),(E)-5-Methoxycarbonyl-3-triphenylmethylaminohex-4-en-4-olide ; _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' loop_ _publ_author_name 'Nastopoulos, Vassilios' 'Athanassopoulos, Constantinos' 'Papaioannou, Dionissios' 'Francis, George W.' 'Kavounis, Constantin' '(S),(E)-5-Methoxycarbonyl-3-triphenylmethylaminohex-4-en-4-olide' _chemical_formula_moiety 'C27 H25 N O4' _chemical_formula_sum 'C27 H25 N O4' _chemical_formula_weight 427.48 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.880(4) _cell_length_b 8.875(3) _cell_length_c 11.845(5) _cell_angle_alpha 90.00 _cell_angle_beta 100.89(6) _cell_angle_gamma 90.00 _cell_volume 1123.2(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.266 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .2235(3) .1008(4) .5924(3) .0586(7) Uani d . 1 . C C2 .1538(2) .0637(3) .4763(2) .0491(6) Uani d . 1 . C C3 .1575(2) .2071(3) .4058(2) .0412(5) Uani d . 1 . C C4 .1923(2) .3251(3) .4990(2) .0459(5) Uani d . 1 . C O1 .2421(2) .2545(3) .6013(2) .0576(5) Uani d . 1 . O O2 .2599(3) .0234(4) .6731(2) .0907(9) Uani d . 1 . O C5 .1878(3) .4760(3) .4983(2) .0515(6) Uani d . 1 . C C6 .2417(4) .5685(5) .6035(3) .0737(9) Uani d . 1 . C C7 .1219(3) .5633(4) .3993(3) .0565(7) Uani d . 1 . C O3 .0941(3) .6937(3) .4063(2) .0849(8) Uani d . 1 . O O4 .0909(2) .4855(3) .3019(2) .0683(6) Uani d . 1 . O C8 .0125(4) .5623(5) .2067(3) .0822(11) Uani d . 1 . C N1 .2611(2) .2077(3) .3404(2) .0403(4) Uani d . 1 . N H1 .271(3) .303(5) .312(3) .062(9) Uiso d . 1 . H C9 .2536(2) .1029(3) .2405(2) .0371(4) Uani d . 1 . C C10 .3155(2) -.0495(3) .2788(2) .0385(4) Uani d . 1 . C C11 .2980(2) -.1735(3) .2059(2) .0474(5) Uani d . 1 . C C12 .3574(3) -.3101(4) .2369(3) .0570(6) Uani d . 1 . C C13 .4379(3) -.3237(4) .3418(3) .0596(7) Uani d . 1 . C C14 .4593(3) -.2004(4) .4126(2) .0599(7) Uani d . 1 . C C15 .3995(2) -.0638(3) .3823(2) .0475(5) Uani d . 1 . C C16 .3357(2) .1716(3) .1600(2) .0441(5) Uani d . 1 . C C17 .3108(3) .1426(4) .0420(2) .0566(7) Uani d . 1 . C C18 .3874(4) .2027(5) -.0283(3) .0721(9) Uani d . 1 . C C19 .4865(4) .2922(5) .0158(4) .0819(11) Uani d . 1 . C C20 .5159(3) .3176(5) .1326(3) .0762(10) Uani d . 1 . C C21 .4400(3) .2567(4) .2041(2) .0577(7) Uani d . 1 . C C22 .1156(2) .0872(3) .1797(2) .0415(5) Uani d . 1 . C C23 .0399(2) -.0297(3) .2035(2) .0497(6) Uani d . 1 . C C24 -.0881(3) -.0316(5) .1564(3) .0664(8) Uani d . 1 . C C25 -.1415(3) .0847(6) .0875(3) .0748(10) Uani d . 1 . C C26 -.0682(3) .2025(5) .0657(3) .0759(10) Uani d . 1 . C C27 .0603(3) .2055(4) .1106(2) .0564(6) Uani d . 1 . C H2A .0681 .0360 .4790 .059 Uiso calc R 1 . H H2B .1933 -.0193 .4435 .059 Uiso calc R 1 . H H3 .0765 .2284 .3563 .049 Uiso calc R 1 . H H6A .1758 .624 .6283 .111 Uiso calc R 1 . H H6B .303 .638 .5848 .111 Uiso calc R 1 . H H6C .281 .5027 .6641 .111 Uiso calc R 1 . H H8A -.0039 .4963 .1413 .123 Uiso calc R 1 . H H8B .0545 .6510 .1875 .123 Uiso calc R 1 . H H8C -.0652 .5902 .2282 .123 Uiso calc R 1 . H H1 .271(3) .303(5) .312(3) .062(9) Uiso d . 1 . H H11 .2453 -.1648 .1346 .057 Uiso calc R 1 . H H12 .3431 -.3922 .1872 .068 Uiso calc R 1 . H H13 .4768 -.4151 .3639 .071 Uiso calc R 1 . H H14 .5150 -.2083 .4824 .072 Uiso calc R 1 . H H15 .4158 .0184 .4315 .057 Uiso calc R 1 . H H17 .2428 .0828 .0104 .068 Uiso calc R 1 . H H18 .3706 .1814 -.1066 .087 Uiso calc R 1 . H H19 .5342 .3360 -.0328 .098 Uiso calc R 1 . H H20 .5857 .3748 .1637 .091 Uiso calc R 1 . H H21 .4601 .2739 .2829 .069 Uiso calc R 1 . H H23 .0747 -.1078 .2514 .060 Uiso calc R 1 . H H24 -.1373 -.1119 .1719 .080 Uiso calc R 1 . H H25 -.2265 .0833 .0559 .090 Uiso calc R 1 . H H26 -.1045 .2821 .0202 .091 Uiso calc R 1 . H H27 .1088 .2861 .0943 .068 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 _atom_site_aniso_type_symbol C1 .0593(15) .066(2) .0510(14) .0008(14) .0126(12) .0071(14) C C2 .0525(13) .0502(13) .0485(13) -.0035(11) .0194(10) .0028(11) C C3 .0411(10) .0444(11) .0394(10) -.0007(9) .0114(8) -.0008(9) C C4 .0469(12) .0518(13) .0417(11) .0006(11) .0152(9) -.0040(10) C O1 .0640(11) .0677(13) .0403(9) -.0011(10) .0075(8) -.0021(9) O O2 .121(2) .085(2) .0595(14) .003(2) -.0005(14) .0258(13) O C5 .0559(14) .0511(14) .0527(14) -.0047(11) .0232(11) -.0076(12) C C6 .095(2) .064(2) .067(2) -.010(2) .027(2) -.021(2) C C7 .0634(15) .0480(14) .066(2) -.0033(13) .0311(13) .0023(13) C O3 .132(2) .0457(12) .086(2) .0108(14) .043(2) .0035(12) O O4 .0863(14) .0507(11) .0651(13) .0072(11) .0074(11) .0025(10) O C8 .102(3) .061(2) .076(2) .007(2) -.003(2) .011(2) C N1 .0443(9) .0410(10) .0370(8) -.0015(8) .0116(7) -.0025(8) N C9 .0399(9) .0381(10) .0331(9) .0007(8) .0067(7) .0006(8) C C10 .0369(9) .0412(11) .0377(10) .0022(9) .0081(8) .0029(9) C C11 .0503(12) .0466(13) .0422(11) .0037(11) .0008(9) -.0046(10) C C12 .0613(15) .0478(14) .0602(15) .0076(13) .0069(12) -.0083(12) C C13 .0584(15) .053(2) .066(2) .0133(13) .0074(12) .0053(14) C C14 .0542(14) .067(2) .0531(15) .0149(14) -.0026(11) .0069(13) C C15 .0457(11) .0519(14) .0418(11) .0035(11) .0004(9) -.0035(10) C C16 .0529(12) .0428(13) .0391(10) -.0008(10) .0151(9) .0018(9) C C17 .071(2) .060(2) .0421(12) -.0048(14) .0190(11) -.0032(12) C C18 .095(2) .080(2) .0495(14) .001(2) .0350(15) .002(2) C C19 .105(3) .079(3) .078(2) -.019(2) .059(2) -.003(2) C C20 .080(2) .080(2) .078(2) -.030(2) .039(2) -.014(2) C C21 .0620(15) .063(2) .0534(14) -.0138(13) .0255(11) -.0078(13) C C22 .0416(10) .0475(12) .0336(9) .0042(9) .0028(7) -.0011(9) C C23 .0440(11) .0513(14) .0522(14) -.0006(11) .0052(9) -.0035(11) C C24 .0446(13) .080(2) .072(2) -.0060(14) .0038(12) -.015(2) C C25 .0454(13) .101(3) .070(2) .013(2) -.0102(12) -.018(2) C C26 .069(2) .087(2) .060(2) .022(2) -.0172(14) .003(2) C C27 .0600(14) .061(2) .0452(12) .0101(14) .0013(10) .0089(13) C 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 C1 O2 . 1.183(4) yes C1 O1 . 1.380(4) yes C1 C2 . 1.476(4) yes C2 C3 . 1.527(4) yes C2 H2A . .97 ? C2 H2B . .97 ? C3 N1 . 1.484(3) yes C3 C4 . 1.517(4) yes C3 H3 . .98 ? C4 C5 . 1.340(4) yes C4 O1 . 1.382(3) yes C5 C7 . 1.473(5) yes C5 C6 . 1.515(5) yes C6 H6A . .96 ? C6 H6B . .96 ? C6 H6C . .96 ? C7 O3 . 1.203(4) ? C7 O4 . 1.332(4) ? O4 C8 . 1.449(4) ? C8 H8A . .96 ? C8 H8B . .96 ? C8 H8C . .96 ? N1 C9 . 1.495(3) ? N1 H1 . .93(4) ? C9 C10 . 1.541(3) ? C9 C22 . 1.544(3) ? C9 C16 . 1.550(3) ? C10 C15 . 1.389(3) ? C10 C11 . 1.390(4) ? C11 C12 . 1.391(4) ? C11 H11 . .93 ? C12 C13 . 1.383(4) ? C12 H12 . .93 ? C13 C14 . 1.372(5) ? C13 H13 . .93 ? C14 C15 . 1.391(4) ? C14 H14 . .93 ? C15 H15 . .93 ? C16 C21 . 1.381(4) ? C16 C17 . 1.396(3) ? C17 C18 . 1.391(4) ? C17 H17 . .93 ? C18 C19 . 1.361(6) ? C18 H18 . .93 ? C19 C20 . 1.379(5) ? C19 H19 . .93 ? C20 C21 . 1.398(4) ? C20 H20 . .93 ? C21 H21 . .93 ? C22 C23 . 1.386(4) ? C22 C27 . 1.396(4) ? C23 C24 . 1.400(4) ? C23 H23 . .93 ? C24 C25 . 1.375(6) ? C24 H24 . .93 ? C25 C26 . 1.369(7) ? C25 H25 . .93 ? C26 C27 . 1.399(4) ? C26 H26 . .93 ? C27 H27 . .93 ? _cod_database_code 2006981