Methyl <i>N</i>-(2-bromo-4-chlorophenyl)carbamate
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M.; IUCrData 3 (2018) x180054–; doi:10.1107/S2414314618000548

data_1548681
_publ_section_title
;
 Methyl <i>N</i>-(2-bromo-4-chlorophenyl)carbamate
;
_journal_coeditor_code           SJ4153
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180054
_journal_paper_doi               10.1107/S2414314618000548
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C8 H7 Br Cl N O2'
_chemical_formula_moiety         'C8 H7 Br Cl N O2'
_chemical_formula_sum            'C8 H7 Br Cl N O2'
_chemical_formula_weight         264.51
_chemical_name_systematic
;
Methyl <i>N</i>-(2-bromo-4-chlorophenyl)carbamate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                111.639(5)
_cell_angle_beta                 101.035(5)
_cell_angle_gamma                93.712(5)
_cell_formula_units_Z            2
_cell_length_a                   4.6637(3)
_cell_length_b                   9.4598(6)
_cell_length_c                   11.9898(7)
_cell_measurement_reflns_used    2127
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.0500
_cell_measurement_theta_min      5.0680
_cell_volume                     477.25(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and CHEMDRAW Ultra (Cambridge Soft, 2001)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.969
_diffrn_reflns_theta_min         4.078
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.191
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0400P)^2^+0.1570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                1777
_reflns_number_total             1847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4153sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        477.25(5)
_cod_database_code               1548681
_cod_database_fobs_code          1548681
_shelx_estimated_absorpt_t_min   0.189
_shelx_estimated_absorpt_t_max   0.373
_shelx_hkl_checksum              50638
_shelx_res_checksum              23778
_shelxl_version_number           .2013