7-Nitro-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) o730–; doi:10.1107/S1600536808007150

data_2217939
_publ_section_title
;
 7-Nitro-5<i>H</i>-1-benzothiopyrano[2,3-<i>b</i>]pyridin-5-one
;
_journal_coeditor_code           HK2433
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o730
_journal_paper_doi               10.1107/S1600536808007150
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H6 N2 O3 S'
_chemical_formula_moiety         'C12 H6 N2 O3 S'
_chemical_formula_sum            'C12 H6 N2 O3 S'
_chemical_formula_weight         258.25
_chemical_name_common
;
7-Nitro-5H-thiochromeno[2,3-b]pyridin-5-one
;
_chemical_name_systematic
;
7-Nitro-5H-1-benzothiopyrano[2,3-b]pyridin-5-one
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.822(2)
_cell_length_b                   3.8884(2)
_cell_length_c                   10.8505(7)
_cell_measurement_reflns_used    1444
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      1.69
_cell_volume                     1047.27(12)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker KappaAPEXII 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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6571
_diffrn_reflns_theta_full        29.09
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.208
_refine_ls_abs_structure_details 'Flack (1983), 1047 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0408P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                2038
_reflns_number_total             2491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2433.cif
_cod_data_source_block           I
_cod_original_cell_volume        1047.28(12)
_cod_database_code               2217939
_cod_database_fobs_code          2217939