5<i>H</i>-1-Benzothiopyrano[2,3-<i>b</i>]pyridin-5-one
Khan, Muhammad Naeem; Tahir, M. Nawaz; Khan, Misbahul Ain; Khan, Islam Ullah; Arshad, Muhammad Nadeem; Acta Crystallographica Section E 64 (2008) o1704–; doi:10.1107/S1600536808024628

data_2219255
_publ_section_title
;
 5<i>H</i>-1-Benzothiopyrano[2,3-<i>b</i>]pyridin-5-one
;
_journal_coeditor_code           BT2756
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1704
_journal_paper_doi               10.1107/S1600536808024628
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H7 N O S'
_chemical_formula_moiety         'C12 H7 N O S'
_chemical_formula_sum            'C12 H7 N O S'
_chemical_formula_weight         213.26
_chemical_name_systematic
;
5<i>H</i>-1-Benzothiopyrano[2,3-<i>b</i>]pyridin-5-one
;
_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                 99.333(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7308(18)
_cell_length_b                   3.8585(9)
_cell_length_c                   15.771(3)
_cell_measurement_reflns_used    1189
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.62
_cell_volume                     464.21(18)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5384
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0702
_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^)+(0.064P)^2^+0.435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                822
_reflns_number_total             1189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2756.cif
_cod_data_source_block           I
_cod_original_cell_volume        464.20(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219255