3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate
Noland, Wayland E.; Herzig, Ryan J.; Fox, Renee C.; Tritch, Kenneth J.; IUCrData 6 (2021) x210391–; doi:10.1107/S2414314621003916

data_1561945
_publ_section_title
;
 3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate
;
_journal_coeditor_code           HB4381
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x210391
_journal_paper_doi               10.1107/S2414314621003916
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C8 H5 Br2 N O3, C3 H8 O'
_chemical_formula_moiety         'C8 H5 Br2 N O3, C3 H8 O'
_chemical_formula_sum            'C11 H13 Br2 N O4'
_chemical_formula_weight         383.04
_chemical_melting_point          528
_chemical_name_common            I
_chemical_name_systematic
;
3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                71.3760(10)
_cell_angle_beta                 81.7450(10)
_cell_angle_gamma                83.6820(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2866(5)
_cell_length_b                   8.5212(6)
_cell_length_c                   12.1832(8)
_cell_measurement_reflns_used    2971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.60
_cell_volume                     707.76(8)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8139
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.306
_diffrn_reflns_theta_min         1.776
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.732
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.901
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0296P)^2^+0.5063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                2683
_reflns_number_total             3128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4381sup1.cif
_cod_data_source_block           I
_cod_database_code               1561945
_cod_database_fobs_code          1561945
_shelx_estimated_absorpt_t_min   0.208
_shelx_estimated_absorpt_t_max   0.461
_shelx_hkl_checksum              92318
_shelx_res_checksum              35707