Synthesis and structure of 2-oxo-2<i>H</i>-chromen-4-yl 4-bromo-benzoate: work carried out as part of the CNRS AFRAMED project.
Bationo, Valentin; Kambo, Konan René; Sorgho, Brahima; Sombié, Charles Bavouma; Thiam, El Walda; Semdé, Rasmané; Djandé, Abdoulaye; Lecomte, Claude; Wenger, Emmanuel; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 200–203; doi:10.1107/S2056989025000246

data_2023381
_publ_section_title
;
 Synthesis and structure of 2-oxo-2<i>H</i>-chromen-4-yl 4-bromo-benzoate:
 work carried out as part of the CNRS AFRAMED project.
;
_journal_coeditor_code           HB8116
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              200
_journal_page_last               203
_journal_paper_doi               10.1107/S2056989025000246
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C16 H9 Br O4'
_chemical_formula_moiety         'C16 H9 Br O4'
_chemical_formula_sum            'C16 H9 Br O4'
_chemical_formula_weight         345.14
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-4-yl 4-bromobenzoate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4003(11)
_cell_length_b                   6.367(2)
_cell_length_c                   38.404(8)
_cell_measurement_reflns_used    4940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.580
_cell_measurement_theta_min      2.297
_cell_volume                     1320.5(6)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            37156
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.065
_diffrn_reflns_theta_min         3.243
_exptl_absorpt_coefficient_mu    3.126
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADBAS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.867
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1967 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.008(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0042P)^2^+1.5505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                4880
_reflns_number_total             4975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8116.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023381.cif.'
_cod_original_cell_volume        1320.4(6)
_cod_database_code               2023381
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.690
_shelx_hkl_checksum              2633
_shelx_res_checksum              11170
_shelxl_version_number           .2013