Crystal structure of 4-isonicotinoyl coumarin
Koleva, B. B.; Nikolova, R.; Zareva, S.; Kolev, T.; Mayer-Figge, H.; Sheldrick, W. S.; X-ray Structure Analysis Online 26 (2010) 27–28; doi:10.2116/xraystruct.26.27

data_1542330
_publ_section_title
;
 Crystal structure of 4-isonicotinoyl coumarin
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              27
_journal_page_last               28
_journal_paper_doi               10.2116/xraystruct.26.27
_journal_volume                  26
_journal_year                    2010
_chemical_formula_moiety         'C15 H9 N O3'
_chemical_formula_sum            'C15 H9 N O3'
_chemical_formula_weight         251.23
_chemical_melting_point          384.15
_chemical_name_common            4-pyridyl-coumarin
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8507(16)
_cell_length_b                   16.361(3)
_cell_length_c                   9.826(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1206.1(5)
_computing_cell_refinement       'Siemens R3m/V (Siemens, 1989)'
_computing_data_collection       'Siemens R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS (Sheldrick, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.757
_diffrn_measured_fraction_theta_max 0.757
_diffrn_measurement_device_type  'Siemens P4 4-circle'
_diffrn_measurement_method       'Omega 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  0.3240
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1769
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.9445
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
XPREP. Sheldrick, G.M., (1995). SHELXTL, Release 5.03 for Siemens R3
crystallographic research system. Siemens Analytical X-Ray Instruments,
Inc., Madison, USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                856
_reflns_number_total             1608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            coumarin.cif
_cod_data_source_block           05-08
_cod_original_cell_volume        1206.2(4)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               1542330