8,9-Dimethoxybenzo[<i>b</i>]naphtho[2,3-<i>d</i>]thiophene
Hemanathan, K.; Raja, R.; Murugesan, K. Sakthi; IUCrData 3 (2018) x181257–; doi:10.1107/S2414314618012579

data_1549980
_publ_section_title
;
 8,9-Dimethoxybenzo[<i>b</i>]naphtho[2,3-<i>d</i>]thiophene
;
_journal_coeditor_code           HB4248
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x181257
_journal_paper_doi               10.1107/S2414314618012579
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C18 H14 O2 S'
_chemical_formula_moiety         'C18 H14 O2 S'
_chemical_formula_sum            'C18 H14 O2 S'
_chemical_formula_weight         294.35
_chemical_name_systematic
;
8,9-Dimethoxybenzo[<i>b</i>]naphtho[2,3-<i>d</i>]thiophene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.019(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0062(9)
_cell_length_b                   5.9631(4)
_cell_length_c                   18.3801(14)
_cell_measurement_reflns_used    2344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.102
_cell_measurement_theta_min      3.833
_cell_volume                     1383.05(18)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.102
_diffrn_reflns_theta_min         3.833
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       colourless
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.0382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                2344
_reflns_number_total             3192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4248sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1383.05(17)
_cod_database_code               1549980
_cod_database_fobs_code          1549980
_shelx_hkl_checksum              63157
_shelx_res_checksum              58653