6-(4-Methoxyphenyl)naphtho[2,3-<i>b</i>][1]benzothiophene
Silambarasan, V.; Srinivasan, T.; Sivasakthikumaran, R.; Mohanakrishnan, A. K.; Velmurugan, D.; Acta Crystallographica Section E 68 (2012) o3408–o3409; doi:10.1107/S1600536812047137

data_2236992
_publ_section_title
;
 6-(4-Methoxyphenyl)naphtho[2,3-<i>b</i>][1]benzothiophene
;
_journal_coeditor_code           PV2598
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3408
_journal_page_last               o3409
_journal_paper_doi               10.1107/S1600536812047137
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H16 O S'
_chemical_formula_moiety         'C23 H16 O S'
_chemical_formula_sum            'C23 H16 O S'
_chemical_formula_weight         340.42
_chemical_name_systematic
;
6-(4-Methoxyphenyl)naphtho[2,3-<i>b</i>][1]benzothiophene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.759(3)
_cell_angle_beta                 91.762(3)
_cell_angle_gamma                95.617(3)
_cell_formula_units_Z            4
_cell_length_a                   6.2019(3)
_cell_length_b                   11.2124(6)
_cell_length_c                   24.4724(13)
_cell_measurement_reflns_used    8440
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      0.8
_cell_volume                     1683.63(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w and \f 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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30236
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.2160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                6029
_reflns_number_total             8440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2598.cif
_cod_data_source_block           I
_cod_database_code               2236992
_cod_database_fobs_code          2236992