(<i>E</i>)-2-[2-(1-Naphthyl)vinyl]-3-tosyl-2,3-dihydro-1,3-benzothiazole
Maiti, Susim; Mukherjee, Monika; Nandi, Bidisha; Helliwell, Madeleine; Kundu, Nitya G.; Acta Crystallographica Section C 56 (2000) 992–994; doi:10.1107/S0108270100006259

data_2011281
_publ_section_title
;
 (<i>E</i>)-2-[2-(1-Naphthyl)vinyl]-3-tosyl-2,3-dihydro-1,3-benzothiazole
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              992
_journal_page_last               994
_journal_paper_doi               10.1107/S0108270100006259
_journal_volume                  56
_journal_year                    2000
_chemical_formula_analytical     'C26 H21 N O2 S2'
_chemical_formula_moiety         'C26 H21 N O2 S2'
_chemical_formula_structural     'C26 H21 N O2 S2'
_chemical_formula_sum            'C26 H21 N O2 S2'
_chemical_formula_weight         443.56
_chemical_name_systematic
;
(E)-2-(2-\a-Naphthyl)vinyl-3-p-tosyl benzothiazoline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.52(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.006(4)
_cell_length_b                   8.543(3)
_cell_length_c                   26.090(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      14.4
_cell_volume                     2205.6(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'MULTAN88 (Debaerdemaeker et al., 1988)'
_diffrn_ambient_temperature      296.2
_diffrn_measured_fraction_theta_full .946
_diffrn_measured_fraction_theta_max .946
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0388
_diffrn_reflns_av_sigmaI/netI    .0827
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4742
_diffrn_reflns_theta_full        78.26
_diffrn_reflns_theta_max         78.26
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        4.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_T_max  .6485
_exptl_absorpt_correction_T_min  .5365
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             928
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .437
_refine_diff_density_min         -.697
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          .144
_refine_ls_R_factor_gt           .069
_refine_ls_shift/su_max          .021
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1300P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .225
_reflns_number_gt                2609
_reflns_number_total             4476
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1385.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2205.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011281
_cod_database_fobs_code          2011281