2-(5-Bromo-2-methyl-4-nitroimidazol-1-yl)-1-(2-chlorophenyl)ethanone
Tykarska, Ewa; Wierzchowski, Marcin; Gdaniec, Maria; Sobiak, Stanisław; Acta Crystallographica Section E 63 (2007) o1669–o1671; doi:10.1107/S1600536807010124

data_2212885
_publ_section_title
;
 2-(5-Bromo-2-methyl-4-nitroimidazol-1-yl)-1-(2-chlorophenyl)ethanone
;
_journal_coeditor_code           HB2306
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1669
_journal_page_last               o1671
_journal_paper_doi               10.1107/S1600536807010124
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H9 Br Cl N3 O3'
_chemical_formula_moiety         'C12 H9 Br Cl N3 O3'
_chemical_formula_sum            'C12 H9 Br Cl N3 O3'
_chemical_formula_weight         358.58
_chemical_melting_point          438
_chemical_name_systematic
;
2-(5-Bromo-2-methyl-4-nitroimidazol-1-yl)-1-(2-chlorophenyl)ethanone
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.190(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4929(8)
_cell_length_b                   23.8609(13)
_cell_length_c                   7.5005(5)
_cell_measurement_reflns_used    6662
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     1313.80(19)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_molecular_graphics
;
Stereochemical Workstation Operation Manual (Siemens, 1989) and
MERCURY (Version 1.4; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM-4 CCD \k-geometry'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6500
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         3.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_T_max  0.367
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.416
_refine_ls_abs_structure_details 'Flack (1983), with 1193 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.008(6)
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2565
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.8352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                2476
_reflns_number_total             2565
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2306.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2212885
_cod_database_fobs_code          2212885