2-Phenyl-3-(5,6,7,7a-tetrahydro-1<i>H</i>,3<i>H</i>-pyrrolo[1,2-<i>c</i>]oxazol-3-ylidene)-1-propene-1,1-dicarbonitrile and 4-(4-Methoxyphenyl)-2,6-bis(methylthio)pyridine-3-carbonitrile
George, Mathew; Das, Suresh; Ashokan, C. V.; Rath, Nigam P.; George, M. V.; Acta Crystallographica Section C 54 (1998) 1033–1036; doi:10.1107/S0108270197018398

data_2007428
_publ_section_title
;2-Phenyl-3-(5,6,7,7a-tetrahydro-1<i>H</i>,3<i>H</i>-pyrrolo[1,2-<i>c</i>]oxazol-3-ylidene)-1-propene-1,1-dicarbonitrile
 and 4-(4-Methoxyphenyl)-2,6-bis(methylthio)pyridine-3-carbonitrile
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1033
_journal_page_last               1036
_journal_paper_doi               10.1107/S0108270197018398
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C17 H15 N3 O, 0.5C6 H6'
_chemical_formula_sum            'C20 H18 N3 O'
_chemical_formula_weight         316.37
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.87690(10)
_cell_length_b                   9.87690(10)
_cell_length_c                   35.3642(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     3449.89(5)
_computing_cell_refinement       'SAINT (Siemens, 1996a)'
_computing_data_collection       'SMART (Siemens, 1996b)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.10
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            73530
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'area detector, see expt'
_diffrn_standards_number         'see expt'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.127
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.4(20)'
_refine_ls_extinction_coef       0.0036(6)
_refine_ls_extinction_method     SHELXTL-Plus_(Shedrick,_1995)
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_obs          .0504
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.4285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1175
_refine_ls_wR_factor_obs         .1030
_reflns_number_observed          2701
_reflns_number_total             3773
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1077.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.4285P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.4285P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007428