#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000305.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000305 loop_ _publ_author_name 'Alcock, N. W.' 'Richards, C. J.' 'Thomas, S. E.' _publ_section_title ; Structure of a chiral amide derived from a (vinylketenimine)tricarbonyliron(0) complex ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1261 _journal_page_last 1263 _journal_paper_doi 10.1107/S0108270190011143 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'C21 H25 N O' _chemical_name_systematic ; (2R)-2-Ethyl-2-methyl-4-phenyl-N-[(S)-1-phenylethyl]-(E)-3-butenamide ; _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _audit_creation_method 'IUCr CIFGEN early version' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.071(7) _cell_length_b 19.218(15) _cell_length_c 19.406(14) _cell_volume 3756(5) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_crystal_density_diffrn 1.09 _cod_data_source_file li0051.cif _cod_data_source_block li0051a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-18 Correcting the summary chemical formula by changing it from 'C42 H50 N2 O2' to 'C21 H25 N O' and adding the systematic chemical name after consulting the original publication. Antanas Vaitkus, 2018-06-17 ; _cod_original_cell_volume 3756 _cod_original_sg_symbol_H-M P212121 _cod_database_code 2000305 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) .9864(5) .6205(3) .1634(3) .068(2) O(2) .4856(6) .6314(3) .1287(3) .071(2) N(1) .7765(6) .6422(3) .1335(4) .051(3) N(2) .2732(7) .6465(4) .1579(4) .061(3) C(11) .8255(8) .7679(4) .1263(5) .052(3) C(12) .9055(8) .8202(5) .1031(5) .062(4) C(13) .9107(10) .8821(6) .1353(6) .080(5) C(14) .8434(12) .8955(6) .1941(6) .094(5) C(15) .7617(11) .8428(6) .2189(5) .093(5) C(16) .7562(9) .7791(5) .1861(5) .070(4) C(17) .8093(8) .7000(4) .0884(4) .056(3) C(18) .7098(9) .7071(4) .0308(4) .081(4) C(19) .8673(9) .6079(4) .1691(4) .049(3) C(110) .8236(8) .5488(4) .2184(5) .051(3) C(111) .6765(7) .5509(4) .2355(5) .074(4) C(112) .9064(9) .5545(5) .2839(4) .074(4) C(113) .8859(11) .6186(5) .3244(5) .107(5) C(114) .8647(10) .4828(6) .1831(5) .080(4) C(115) .8017(12) .4327(6) .1589(6) .093(5) C(116) .8485(13) .3691(5) .1239(6) .076(4) C(117) .7603(12) .3286(8) .0865(7) .116(6) C(118) .802(2) .2700(9) .0542(8) .142(9) C(119) .928(2) .2501(8) .0563(8) .121(7) C(120) 1.0183(13) .2890(8) .0932(7) .108(6) C(121) .9735(15) .3474(7) .1243(6) .098(6) C(21) .3668(9) .6802(6) .2705(5) .064(4) C(22) .3306(11) .6212(6) .3021(7) .098(5) C(23) .3860(15) .6009(8) .3633(8) .123(7) C(24) .4795(19) .6401(9) .3935(8) .144(9) C(25) .5138(13) .7012(9) .3653(7) .126(7) C(26) .4590(10) .7207(5) .3024(5) .082(4) C(27) .3033(8) .7041(5) .2029(5) .061(4) C(28) .1789(8) .7474(4) .2152(5) .086(4) C(29) .3702(10) .6123(5) .1260(5) .057(4) C(210) .3292(7) .5469(5) .0866(4) .057(3) C(211) .2829(9) .4925(4) .1399(4) .075(4) C(212) .4528(8) .5192(5) .0472(5) .075(4) C(213) .4296(10) .4546(5) .0060(5) .115(5) C(214) .2227(8) .5647(4) .0347(5) .060(3) C(215) .1040(8) .5373(4) .0288(4) .062(4) C(216) .0042(8) .5559(4) -.0229(5) .055(3) C(217) -.1218(10) .5253(5) -.0197(5) .070(4) C(218) -.2146(10) .5400(6) -.0674(6) .080(4) C(219) -.1917(11) .5857(5) -.1192(6) .083(5) C(220) -.0681(11) .6154(5) -.1245(5) .086(4) C(221) .0262(9) .6020(5) -.0766(5) .075(4) H(1a) .6909 .6289 .1358 .080 H(2a) .1874 .6343 .1533 .080 H(12a) .9594 .8112 .0633 .080 H(13a) .9655 .9189 .1178 .080 H(14a) .8437 .9400 .2164 .080 H(15a) .7135 .8503 .2610 .080 H(16a) .7021 .7426 .2050 .080 H(17a) .8931 .6901 .0669 .080 H(18a) .7049 .6647 .0047 .080 H(18b) .7312 .7450 .0005 .080 H(18c) .6258 .7159 .0525 .080 H(11a) .6529 .5137 .2661 .080 H(11b) .6256 .5471 .1938 .080 H(11c) .6581 .5947 .2572 .080 H(11d) .8916 .5143 .3123 .080 H(11e) .9981 .5546 .2704 .080 H(11f) .9424 .6198 .3642 .080 H(11g) .7947 .6182 .3388 .080 H(11h) .9022 .6589 .2965 .080 H(11i) .9584 .4780 .1752 .080 H(11j) .7078 .4371 .1662 .080 H(11k) .6697 .3433 .0820 .070 H(11m) .7430 .2424 .0266 .080 H(11n) .9544 .2080 .0335 .080 H(12b) 1.1094 .2724 .0967 .070 H(12d) 1.0357 .3750 .1499 .080 H(22a) .2696 .5900 .2799 .080 H(23a) .3570 .5604 .3881 .080 H(24a) .5248 .6243 .4341 .080 H(25a) .5767 .7297 .3893 .080 H(26a) .4866 .7635 .2812 .080 H(27a) .3663 .7331 .1795 .080 H(28a) .1420 .7633 .1724 .080 H(28b) .1976 .7867 .2442 .080 H(26c) .1165 .7173 .2378 .080 H(21a) .2055 .5093 .1636 .080 H(21b) .3540 .4865 .1723 .080 H(21c) .2630 .4487 .1184 .080 H(21d) .4829 .5557 .0173 .080 H(21e) .5224 .5097 .0797 .080 H(21f) .5096 .4412 -.0173 .080 H(21g) .3614 .4640 -.0272 .080 H(21h) .4014 .4175 .0357 .080 H(21i) .2450 .5992 .0008 .080 H(21j) .0796 .5026 .0620 .080 H(21k) -.1399 .4920 .0160 .080 H(211) -.2993 .5171 -.0655 .080 H(21m) -.2623 .5974 -.1503 .080 H(22b) -.0492 .6467 -.1617 .080 H(22c) .1122 .6233 -.0800 .080 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053275