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#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002073.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_2002073
loop_
_publ_author_name
'Mullica, D. F.'
'Sappenfield, E. L.'
'Reeves, W. P.'
'Scheide, G. M.'
_publ_section_title
;
 Structure of 2-(4-nitrophenyl)-2-trichloromethyloxirane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              109
_journal_page_last               111
_journal_paper_doi               10.1107/S010827019200502X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H6 Cl3 N O3'
_chemical_formula_weight         282.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.104(2)
_cell_length_b                   19.538(2)
_cell_length_c                   9.286(2)
_cell_volume                     1105.6(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.820
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             568
_cod_data_source_file            st0576.cif
_cod_data_source_block           st0576_structure_1_of_1
_cod_original_cell_volume        1105.6(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C9 H6 Cl3 N1 O3'
_cod_database_code               2002073
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-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
C(1) .3859(6) .8926(2) .2544(5) .038(2)
C(2) .5967(7) .9186(3) .2633(5) .046(2)
C(3) .7072(8) .9308(3) .3960(6) .048(2)
C(4) .5986(7) .9157(3) .5183(5) .041(2)
C(5) .3888(7) .8912(3) .5130(5) .044(2)
C(6) .2804(8) .8789(3) .3799(5) .044(2)
N .7095(9) .9287(2) .6614(5) .055(2)
O(1) .6074(8) .9210(3) .7679(5) .083(2)
O(2) .8999(9) .9457(3) .6633(4) .087(2)
C(7) .2711(7) .8804(3) .1093(5) .039(2)
C(8) .2198(10) .9376(3) .0150(6) .065(2)
O(3) .0529(6) .9061(2) .0947(4) .067(2)
C(9) .2936(8) .8087(3) .0479(4) .048(2)
Cl(1) .1822(3) .74910(10) .1673(2) .0760(10)
Cl(2) .5741(3) .79030(10) .0317(2) .0730(10)
Cl(3) .1536(3) .79880(10) -.1223(2) .0800(10)
H(2) .6667 .9281 .1759 .080
H(3) .8534 .9491 .4021 .080
H(5) .3174 .8827 .6008 .080
H(6) .1335 .8611 .3749 .080
H(8a) .2191 .9319 -.0877 .080
H(8b) .2722 .9825 .0406 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) C(6) 119.7(4)
C(6) C(1) C7) 120.4(4)
C(1) C(2) C3) 121.2(5)
C(2) C(3) H(3) 121.2(3)
H(3) C(3) C(4) 121.3(3)
C(3) C(4) N 119.2(4)
C(4) C(5) H(5) 120.0(3)
H(5) C(5) C(6) 120.6(3)
C(1) C(6) H(6) 120.4(3)
C(4) N O(1) 118.9(5)
O(1) N O(2) 124.3(5)
C(1) C(7) O(3) 114.5(4)
C(1) C(7) C(9) 115.8(4)
O(3) C(7) C(9) 113.2(4)
C(7) C(8) H(8b) 120.1(3)
C(7) C(8) O(3) 59.4(3)
H(8b) C(8) O(3) 120.1(3)
C(7) C(9) Cl(1) 109.0(3)
Cl(1) C(9) Cl(2) 109.2(3)
Cl(1) C(9) Cl(3) 107.8(3)
C(2) C(1) C(7) 119.8(4)
C(1) C(2) H(2) 119.0(3)
H(2) C(2) C(3) 119.7(3)
C(2) C(3) C(4) 117.5(4)
C(3) C(4) C(5) 122.6(4)
C(5) C(4) N 118.2(4)
C(4) C(5) C(6) 119.4(4)
C(1) C(6) C(5) 119.5(4)
C(5) C(6) H(6) 120.1(3)
C(4) N O(2) 116.8(5)
C(1) C(7) C(8) 119.6(5)
C(8) C(7) O(3) 59.9(4)
C(8) C(7) C(9) 120.5(4)
C(7) C(8) H(8a) 120.2(3)
H(8a) C(8) H(8b) 109.50(10)
H(8a) C(8) O(3) 120.1(3)
C(7) O(3) C(8) 60.7(4)
C(7) C(9) Cl(2) 109.2(3)
C(7) C(9) Cl(3) 112.7(3)
Cl(2) C(9) Cl(3) 108.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.381(6)
C(1) C(7) 1.502(6)
C(2) C(3) 1.391(7)
C(3) C(4) 1.379(7)
C(4) N 1.478(7)
C(5) C(6) 1.389(7)
N O(1) 1.208(7)
C(7) C(8) 1.443(8)
C(7) C(9) 1.521(7)
C(8) H(8b) 0.960
C(9) Cl(1) 1.770(5)
C(9) Cl(3) 1.764(4)
C(1) C(6) 1.390(7)
C(2) H(2) 0.960
C(3) H(3) 0.960
C(4) C(5) 1.366(6)
C(5) H(5) 0.960
C(6) H(6) 0.960
N O(2) 1.208(8)
C(7) O(3) 1.424(6)
C(8) H(8a) 0.960
C(8) O(3) 1.432(7)
C(9) Cl(2) 1.764(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054064
