3-{2-[(1,3-Benzothiazol-2-yl)sulfanylmethyl]phenyl}-4-methoxy-5,5-dimethylfuran-2(5<i>H</i>)-one
Duan, Anna; Yang, Haikui; Zhao, Peiliang; You, Wenwei; Acta Crystallographica Section E 68 (2012) o1854–; doi:10.1107/S1600536812022404

data_2235090
_publ_section_title
;
 3-{2-[(1,3-Benzothiazol-2-yl)sulfanylmethyl]phenyl}-4-methoxy-5,5-dimethylfuran-2(5<i>H</i>)-one
;
_journal_coeditor_code           IM2376
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1854
_journal_paper_doi               10.1107/S1600536812022404
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H19 N O3 S2'
_chemical_formula_moiety         'C21 H19 N O3 S2'
_chemical_formula_sum            'C21 H19 N O3 S2'
_chemical_formula_weight         397.49
_chemical_name_systematic
;
3-{2-[(1,3-Benzothiazol-2-yl)sulfanylmethyl]phenyl}-4-methoxy-
5,5-dimethylfuran-2(5<i>H</i>)-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           SHELXL-97
_cell_angle_alpha                117.5670(10)
_cell_angle_beta                 100.3980(10)
_cell_angle_gamma                95.2570(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4702(9)
_cell_length_b                   10.4851(9)
_cell_length_c                   10.5169(9)
_cell_measurement_reflns_used    2192
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.26
_cell_volume                     986.15(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7206
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.9715
_exptl_absorpt_correction_T_min  0.9441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                2713
_reflns_number_total             3804
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2376.cif
_cod_data_source_block           I
_cod_database_code               2235090
_cod_database_fobs_code          2235090