#------------------------------------------------------------------------------
#$Date: 2018-06-17 18:45:41 +0300 (Sun, 17 Jun 2018) $
#$Revision: 208466 $
#$URL: file:///home/coder/svn-repositories/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
