5-Benzylidene-8-ethylthiocarbamoyl-9-phenyl-7,8-diazabicyclo[4.3.0]non-6-ene
Ergin, Ö.; Sillanpää, R.; Yeşilada, A.; Acta Crystallographica Section C 52 (1996) 1770–1772; doi:10.1107/S0108270195015794

data_2005127
_publ_section_title
;
 5-Benzylidene-8-ethylthiocarbamoyl-9-phenyl-7,8-diazabicyclo[4.3.0]non-6-ene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1770
_journal_page_last               1772
_journal_paper_doi               10.1107/S0108270195015794
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C23 H25 N3 S'
_chemical_formula_weight         375.53
_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_type_scat_source           IntTabIV
_cell_angle_alpha                92.040(10)
_cell_angle_beta                 97.31(2)
_cell_angle_gamma                110.68(2)
_cell_formula_units_Z            2
_cell_length_a                   10.492(2)
_cell_length_b                   11.436(2)
_cell_length_c                   9.3340(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      15.15
_cell_volume                     1035.4(3)
_computing_cell_refinement
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_data_collection
'Rigaku AFC5S Software (Rigaku Corporation, 1988)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'WINDOWS 3.1'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3865
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -1.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.46
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2417
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          2417
_reflns_number_total             3647
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            jz1081.cif
_cod_data_source_block           jz1081a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^/\s^2^(F~o~^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1035.4(5)
_cod_database_code               2005127