4-(2-Thienyl)-3,4-dihydrobenzo[<i>h</i>]quinolin-2(1<i>H</i>)-one
Xiaotong Zhu; Shujiang Tu; Dianxiang Zhou; Acta Crystallographica Section E 63 (2007) o4907–o4907; doi:10.1107/S1600536807060369

data_2216574
_publ_section_title
;
 4-(2-Thienyl)-3,4-dihydrobenzo[<i>h</i>]quinolin-2(1<i>H</i>)-one
;
_journal_coeditor_code           HK2388
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4907
_journal_page_last               o4907
_journal_paper_doi               10.1107/S1600536807060369
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H13 N O S'
_chemical_formula_moiety         'C17 H13 N O S'
_chemical_formula_sum            'C17 H13 N O S'
_chemical_formula_weight         279.34
_chemical_melting_point          511.5(5)
_chemical_name_systematic
;
4-(2-Thienyl)-3,4-dihydrobenzo[h]quinolin-2(1H)-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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.612(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.275(3)
_cell_length_b                   14.494(4)
_cell_length_c                   9.829(3)
_cell_measurement_reflns_used    1358
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.253
_cell_measurement_theta_min      2.567
_cell_volume                     1351.3(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector diffractometer'
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6785
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.9023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2339
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0729
_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^)+(0.1463P)^2^+0.2080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2475
_reflns_number_gt                1332
_reflns_number_total             2339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2388.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '511-512' was changed to '511.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '511-512' was changed to '511.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1351.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216574
_cod_database_fobs_code          2216574