Structural, spectroscopic and first-principles studies of new aminocoumarin derivatives.
Brahmia, Ameni; Marzouki, Riadh; Rohlicek, Jan; Irfan, Ahmad; Al-Sehemi, Abdullah G; Ben Hassen, Rached; Acta crystallographica. Section C, Structural chemistry 75 (2019) 1617–1627; doi:10.1107/S2053229619012993

data_2312002
_publ_section_title
;
 Structural, spectroscopic and first-principles studies of new
 aminocoumarin derivatives.
;
_journal_coeditor_code           CU3150
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1617
_journal_page_last               1627
_journal_paper_doi               10.1107/S2053229619012993
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H13 N O4'
_chemical_formula_moiety         'C17 H13 N O4'
_chemical_formula_sum            'C17 H13 N O4'
_chemical_formula_weight         295.29
_chemical_melting_point          446
_chemical_name_common            phenylamino-3H-chromenedione
_chemical_name_systematic
;
3-[1-(2-Hydroxyanilino)ethylidene]-3<i>H</i>-chromene-2,4-dione
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.660(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5596(4)
_cell_length_b                   7.5870(3)
_cell_length_c                   14.3433(6)
_cell_measurement_reflns_used    1721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.995
_cell_measurement_theta_min      2.003
_cell_volume                     1362.25(9)
_computing_cell_refinement
;
SMART
;
_computing_data_collection
;
SMART
;
_computing_data_reduction
;
SAINT
;
_computing_molecular_graphics
;
ORTEP-3 for Windows
;
_computing_publication_material
;
WinGX
;
_computing_structure_refinement
;
SHELXL97
;
_computing_structure_solution
;
SHELXS97
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11784
_diffrn_reflns_theta_full        29.77
_diffrn_reflns_theta_max         29.77
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+0.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                1721
_reflns_number_total             3891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3150sup1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312002