Crystal structure of 2-oxo-<i>N</i>'-phenyl-2<i>H</i>-chromene-3-carbohydrazide
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Younes, Sabry H. H.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o1005–o1006; doi:10.1107/S2056989015022495

data_2241359
_publ_section_title
;
 Crystal structure of
 2-oxo-<i>N</i>'-phenyl-2<i>H</i>-chromene-3-carbohydrazide
;
_journal_coeditor_code           FF2144
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1005
_journal_page_last               o1006
_journal_paper_doi               10.1107/S2056989015022495
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H12 N2 O3'
_chemical_formula_moiety         'C16 H12 N2 O3'
_chemical_formula_sum            'C16 H12 N2 O3'
_chemical_formula_weight         280.28
_chemical_name_systematic
;
2-Oxo-<i>N</i>'-phenyl-2<i>H</i>-chromene-3-carbohydrazide
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.504(2)
_cell_angle_beta                 95.614(2)
_cell_angle_gamma                94.757(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6508(2)
_cell_length_b                   8.3906(3)
_cell_length_c                   11.6388(4)
_cell_measurement_reflns_used    3784
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.2382
_cell_measurement_theta_min      3.8452
_cell_volume                     639.31(4)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4865
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.252
_diffrn_reflns_theta_min         3.845
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.210
_refine_ls_extinction_coef       0.0129(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0632P)^2^+0.1234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                2121
_reflns_number_total             2371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff2144sup1.cif
_cod_data_source_block           I
_cod_database_code               2241359
_cod_database_fobs_code          2241359
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              20249
_shelx_res_checksum              78329