Crystal Structure of 7-(Dimethylamino)-3-phenylcoumarin
KUBO, Kanji; MATSUMOTO, Taisuke; TAKECHI, Haruko; X-ray Structure Analysis Online 35 (2019) 47–; doi:10.2116/xraystruct.35.47

data_1552780
_publ_section_title
;
 Crystal Structure of 7-(Dimethylamino)-3-phenylcoumarin
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              47
_journal_paper_doi               10.2116/xraystruct.35.47
_journal_volume                  35
_journal_year                    2019
_chemical_formula_moiety         'C17 H15 N O2 '
_chemical_formula_sum            'C17 H15 N O2'
_chemical_formula_weight         265.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.054(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   15.290(3)
_cell_length_b                   6.5298(14)
_cell_length_c                   27.551(6)
_cell_measurement_reflns_used    24960
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.0
_cell_volume                     2656.3(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29160
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4685
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0915P)^2^+1.5129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                3794
_reflns_number_total             4685
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35_47_1.txt
_cod_data_source_block           1
_cod_original_cell_volume        2656.2(9)
_cod_original_formula_sum        'C17 H15 N O2 '
_cod_database_code               1552780