2-Bromo-1-(3-nitrophenyl)ethanone
Jasinski, Jerry P.; Butcher, Ray J.; Praveen, A. S.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 67 (2011) o29–o30; doi:10.1107/S1600536810049585

data_2228881
_publ_section_title
;
 2-Bromo-1-(3-nitrophenyl)ethanone
;
_journal_coeditor_code           SJ5067
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o29
_journal_page_last               o30
_journal_paper_doi               10.1107/S1600536810049585
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H6 Br N O3'
_chemical_formula_moiety         'C8 H6 Br N O3'
_chemical_formula_sum            'C8 H6 Br N O3'
_chemical_formula_weight         244.05
_chemical_name_systematic
;
2-Bromo-1-(3-nitrophenyl)ethanone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.691(7)
_cell_angle_beta                 75.174(7)
_cell_angle_gamma                78.681(7)
_cell_formula_units_Z            4
_cell_length_a                   8.8259(7)
_cell_length_b                   8.8651(8)
_cell_length_c                   11.6775(8)
_cell_measurement_reflns_used    4487
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.3625
_cell_measurement_theta_min      5.2186
_cell_volume                     843.76(12)
_computing_cell_refinement       '<i>CrysAlisPRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection       '<i>CrysAlisPRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction        '<i>CrysAlisRED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008))'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4708
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.52
_diffrn_reflns_theta_min         5.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.451
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.7477
_exptl_crystal_size_mid          0.6215
_exptl_crystal_size_min          0.1895
_refine_diff_density_max         2.386
_refine_diff_density_min         -1.834
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1498P)^2^+8.1184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2478
_reflns_number_gt                3023
_reflns_number_total             3215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5067.cif
_cod_data_source_block           I
_cod_database_code               2228881
_cod_database_fobs_code          2228881