5a-<i>p</i>-Methylphenyl-5a,5b,6,7,8,9,9a,10-octahydro-5<i>H</i>-isoindolo[2,1-<i>a</i>]benzimidazol-10-one
Sillanpää, R.; Csende, F.; Stájer, G.; Acta Crystallographica Section C 51 (1995) 2169–2171; doi:10.1107/S0108270195005920

data_2003965
_publ_section_title
5a-<i>p</i>-Methylphenyl-5a,5b,6,7,8,9,9a,10-octahydro-5<i>H</i>-isoindolo[2,1-<i>a</i>]benzimidazol-10-one
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2169
_journal_page_last               2171
_journal_paper_doi               10.1107/S0108270195005920
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C21 H22 N2 O'
_chemical_formula_weight         318.41
_chemical_melting_point          491.6(5)
_chemical_name_systematic
;
5a-p-Tolyl-5a,5b,6,7,8,9,9a,11-octahydroisoindolo [2,1-a]-
benzimidazol-10-one
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.154(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.845(3)
_cell_length_b                   12.445(2)
_cell_length_c                   14.0154(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      20.0
_cell_volume                     1716.0(6)
_computing_cell_refinement
' TEXSAN (Molecular Structure Corporation, 1989)'
_computing_data_collection
' TEXSAN (Molecular Structure Corporation, 1989)'
_computing_data_reduction
' TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2712
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       'bright prisms'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.134
_refine_ls_extinction_coef       0.0078(12)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         2381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_obs          0.0441
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0272P)^2^ + 0.3430P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1164
_refine_ls_wR_factor_obs         0.0913
_reflns_number_observed          1401
_reflns_number_total             2381
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1256.cif
_cod_data_source_block           cf11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '218-219 \%C' was changed to
'491.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H22 N2 O1'
_cod_database_code               2003965