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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/19/2001982.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_2001982
loop_
_publ_author_name
'Hardgrove, Jnr, G. L.'
'Clark, J. S.'
'Hanson, R. M.'
'Thieu, A. Q.'
_publ_section_title
;Structure of
 (<i>S</i>,<i>S</i>)-(<i>E</i>)-3-(2-butenoyl)-2,4-bis(phenylmethyl)oxazolidine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              336
_journal_page_last               338
_journal_paper_doi               10.1107/S0108270192004761
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H23 N O2'
_chemical_formula_weight         321.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.24(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.752(5)
_cell_length_b                   9.442(6)
_cell_length_c                   9.894(7)
_cell_volume                     899.2(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.068
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_meas      1.16(2)
_exptl_crystal_F_000             344
_cod_data_source_file            gr0191.cif
_cod_data_source_block           gr0191_structure_1_of_1
_cod_original_cell_volume        899(7)
_cod_original_formula_sum        'C21 H23 N1 O2'
_cod_database_code               2001982
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .4371(2) .2373 .4158(2)
C(2) .3089(3) .2813(3) .3388(2)
N(3) .2113(2) .1660(3) .3570(2)
C(4) .2849(3) .0539(3) .4425(2)
C(5) .4050(3) .1406(4) .5179(3)
C(6) .3266(3) .3004(3) .1899(2)
C(7) .4328(2) .4111(3) .1697(2)
C(8) .3938(3) .5451(3) .1225(3)
C(9) .4939(3) .6447(4) .1032(3)
C(10) .6336(3) .6110(4) .1320(3)
C(11) .6734(3) .4778(4) .1791(3)
C(12) .5734(3) .3793(3) .1980(3)
C(13) .3382(3) -.0655(3) .3601(3)
C(14) .2252(2) -.1514(3) .2751(3)
C(15) .1809(3) -.1207(3) .1388(3)
C(16) .0778(3) -.1985(4) .0610(3)
C(17) .0178(3) -.3106(4) .1192(4)
C(18) .0612(3) -.3436(4) .2555(4)
C(19) .1639(3) -.2644(4) .3336(3)
C(20) .0722(3) .1911(3) .3297(3)
O(21) .0293(2) .3058(3) .2815(2)
C(22) -.0227(3) .0749(3) .3518(3)
C(23) -.1563(3) .0839(4) .2987(4)
C(24) -.2605(4) -.0236(5) .3039(5)
H(2) .2614(14) .3635(14) .3774(14)
H(4) .2249(14) .0113(14) .5063(14)
H(5A) .4861(14) .0896(14) .5403(14)
H(5B) .3809(14) .1966(15) .5932(14)
H(6A) .2240(14) .3325(14) .1443(14)
H(6B) .3527(14) .2067(14) .1572(14)
H(8) .2959(14) .5673(14) .1005(14)
H(9) .4685(14) .7329(15) .0772(14)
H(10) .7122(15) .6724(15) .1222(14)
H(11) .7719(14) .4569(15) .1944(14)
H(12) .6035(14) .2802(15) .2424(14)
H(13A) .3872(14) -.1275(15) .4278(14)
H(13B) .4066(15) -.0213(15) .3013(15)
H(15) .2240(14) -.0385(14) .0927(14)
H(16) .0488(14) -.1758(14) -.0335(14)
H(17) -.0500(15) -.3764(15) .0701(15)
H(18) .0207(15) -.4227(15) .3136(15)
H(19) .1940(14) -.2848(15) .4388(14)
H(22) .0107(14) .0002(15) .4125(14)
H(23) -.1862(15) .1664(15) .2430(15)
H(24A) -.2162(4) -.1094(5) .3688(5)
H(24B) -.2961(4) -.0633(5) .2019(5)
H(24C) -.3470(4) .0214(5) .3449(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(2) 1.418(3)
O(1) C(5) 1.432(4)
C(2) N(3) 1.475(4)
C(2) C(6) 1.522(4)
N(3) C(4) 1.469(4)
C(4) C(5) 1.523(4)
C(4) C(13) 1.530(4)
C(6) C(7) 1.507(4)
C(7) C(8) 1.380(4)
C(7) C(12) 1.388(3)
C(8) C(9) 1.390(5)
C(9) C(10) 1.383(4)
C(10) C(11) 1.375(5)
C(11) C(12) 1.382(4)
C(13) C(14) 1.511(4)
C(14) C(15) 1.379(4)
C(14) C(19) 1.393(4)
C(15) C(16) 1.376(4)
C(16) C(17) 1.380(5)
C(17) C(18) 1.382(6)
C(18) C(19) 1.383(5)
N(3) C(20) 1.361(3)
C(20) O(21) 1.229(4)
C(20) C(22) 1.474(4)
C(22) C(23) 1.328(4)
C(23) C(24) 1.442(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054022