The crystal structure of methyl N-(4-bromophenyl)carbamate, C8H8BrNO2
Karczmarzyk, Zbigniew; Pitucha, Monika; Wysocki, Waldemar; Morawiak, Maja; Sobótka-Polska, Karolina; Urbańczyk-Lipkowska, Zofia; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 1003–1004; doi:10.1515/ncrs-2017-0130

data_8106748
_publ_section_title
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 The crystal structure of methyl N-(4-bromophenyl)carbamate, C8H8BrNO2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1003
_journal_page_last               1004
_journal_paper_doi               10.1515/ncrs-2017-0130
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C8 H8 Br N O2'
_chemical_formula_weight         230.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1313(3)
_cell_length_b                   8.5416(4)
_cell_length_c                   20.4597(7)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.62
_cell_measurement_theta_min      4.32
_cell_volume                     1770.53(12)
_computing_cell_refinement       'Bruker SAINT [1]'
_computing_data_collection       'Bruker APEX2 [1]'
_computing_data_reduction        'Bruker SAINT [1]'
_computing_molecular_graphics    'ORTEP3 for Windows [4]'
_computing_publication_material  'SHELXL-2014/7 and WINGX [4]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [3]'
_computing_structure_solution    'SIR92 [6]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1573
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.618
_diffrn_reflns_theta_min         4.322
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.012
_exptl_absorpt_correction_T_max  0.1960
_exptl_absorpt_correction_T_min  0.1030
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       cubes
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0076(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+1.0129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1387
_reflns_number_total             1615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0130_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8106748