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_2240322
_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 Cl N O3'
_chemical_formula_moiety         'C16 H10 Cl N O3'
_chemical_formula_sum            'C16 H10 Cl N O3'
_chemical_formula_weight         299.70
_chemical_name_systematic
;
<i>N</i>-(4-Chlorophenyl)-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-2013
_cell_angle_alpha                103.536(7)
_cell_angle_beta                 89.714(6)
_cell_angle_gamma                105.589(7)
_cell_formula_units_Z            2
_cell_length_a                   6.6325(12)
_cell_length_b                   7.0577(12)
_cell_length_c                   14.671(3)
_cell_measurement_reflns_used    5302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      3.1
_cell_volume                     641.9(2)
_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)
;
_computing_publication_material
;
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      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle \k goniometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         25.143
_diffrn_reflns_theta_min         3.074
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.950
_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    1.551
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0834P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                1668
_reflns_number_total             2265
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           2
_cod_database_code               2240322
_cod_database_fobs_code          2240322
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              34614
_shelx_res_checksum              19635
_shelxl_version_number           2.014