1-Chloro-4-octyloxy-10-thiaanthracen-9-one
Xiao-Juan Ji; Xuan-Gan Liu; Guo-Wu Rao; Acta Crystallographica Section E 62 (2006) o1891–o1892; doi:10.1107/S160053680601316X

data_2208869
_publ_section_title
;
 1-Chloro-4-octyloxy-10-thiaanthracen-9-one
;
_journal_coeditor_code           DN2023
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1891
_journal_page_last               o1892
_journal_paper_doi               10.1107/S160053680601316X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H23 Cl O2 S'
_chemical_formula_moiety         'C21 H23 Cl O2 S'
_chemical_formula_sum            'C21 H23 Cl O2 S'
_chemical_formula_weight         374.91
_chemical_name_common            1-Chloro-4-octyloxythioxanthone
_chemical_name_systematic
;
1-chloro-4-octyloxy-10-thiaanthracen-9-one
;
_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           SHELXL97
_cell_angle_alpha                114.2230(10)
_cell_angle_beta                 94.0190(10)
_cell_angle_gamma                101.3090(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0899(11)
_cell_length_b                   10.2174(11)
_cell_length_c                   10.5201(11)
_cell_measurement_reflns_used    204
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.641
_cell_measurement_theta_min      2.237
_cell_volume                     956.01(18)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5761
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        2.14
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_correction_T_min  0.8826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0555P)^2^+0.2576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                2989
_reflns_number_total             3798
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2023.cif
_cod_data_source_block           I
_cod_database_code               2208869
_cod_database_fobs_code          2208869