Two polymorphs of <i>trans</i>-[3-(3-nitrophenyl)oxiran-2-yl](phenyl)methanone
Greenberg, Fred H.; Nazarenko, Alexander Y.; Acta Crystallographica Section E 72 (2016) 1054–1059; doi:10.1107/S2056989016010239

data_2241751
_publ_section_title
;
 Two polymorphs of
 <i>trans</i>-[3-(3-nitrophenyl)oxiran-2-yl](phenyl)methanone
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1054
_journal_page_last               1059
_journal_paper_doi               10.1107/S2056989016010239
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C15 H11 N O4'
_chemical_formula_moiety         'C15 H11 N O4'
_chemical_formula_sum            'C15 H11 N O4'
_chemical_formula_weight         269.25
_chemical_name_common            '1-benzoyl-2-(m-nitrophenyl)ethylene oxide'
_chemical_name_systematic
;
[3-(3-Nitrophenyl)oxiran-2-yl](phenyl)methanone
;
_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'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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_cell_measurement_reflns_used    9668
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      77.72
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_computing_cell_refinement
;
SAINT (Bruker, 2013)
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_computing_data_collection
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APEX2 (Bruker, 2013)
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_computing_data_reduction
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SAINT (Bruker, 2013)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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SHELXL2014 (Sheldrick, 2015b)
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_computing_structure_solution
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SHELXT (Sheldrick, 2015a)
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_diffrn_ambient_temperature      173.15
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_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         78.602
_diffrn_reflns_theta_min         3.703
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.9495
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
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_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.3(2)
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0338
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.1972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2435
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2241751
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              64114
_shelx_res_checksum              27733