The crystal structures of four <i>N</i>-(4-halophenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamides
Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Borges, Fernanda; Acta Crystallographica Section E 71 (2015) 88–93; doi:10.1107/S2056989014027054

data_2240323
_publ_section_title
;
 The crystal structures of four
 <i>N</i>-(4-halophenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamides
;
_journal_coeditor_code           LH5743
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              88
_journal_page_last               93
_journal_paper_doi               10.1107/S2056989014027054
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H10 Br N O3'
_chemical_formula_moiety         'C16 H10 Br N O3'
_chemical_formula_sum            'C16 H10 Br N O3'
_chemical_formula_weight         344.16
_chemical_name_systematic
;
<i>N</i>-(4-Bromophenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamide
;
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                100.280(6)
_cell_angle_beta                 90.461(6)
_cell_angle_gamma                100.884(6)
_cell_formula_units_Z            2
_cell_length_a                   6.6505(5)
_cell_length_b                   9.3580(7)
_cell_length_c                   11.0060(8)
_cell_measurement_reflns_used    8172
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
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_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_molecular_graphics
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Mercury (Macrae <i>et al.</i>,  2006)
;
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OSCAIL (McArdle <i>et al.</i>,  2004), SHELXL2014 (Sheldrick,
2008) and
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
OSCAIL (McArdle <i>et al.</i>,  2004),
ShelXle (H\"ubschle <i>et al.</i>,  2011) and
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008),
PLATON (Spek, 2009) and
Flipper 25 (Oszl\'anyi & S\"ut\>o, 2004)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
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;
Crystal Goniometer
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Rigaku RAXIS conversion
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_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
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_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_T_max  0.835
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrystalClear-SM Expert</i>; Rigaku, 20112)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                2525
_reflns_number_total             3017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5743sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        661.24(9)
_cod_database_code               2240323
_cod_database_fobs_code          2240323
_shelx_estimated_absorpt_t_min   0.265
_shelx_estimated_absorpt_t_max   0.835
_shelx_hkl_checksum              33322
_shelx_res_checksum              40271
_shelxl_version_number           2014/6