3-Benzoyl-1-[(4-methylphenyl)sulfonyl]-1a,2,3,7b-tetrahydro-1<i>H</i>-azireno[2,3-<i>c</i>]quinoline-2-carbonitrile
Evain, Michel; Jean-Gérard, Ludivine; Collet, Sylvain; Guingant, André; Acta Crystallographica Section E 63 (2007) o4023–o4023; doi:10.1107/S1600536807043644

data_2215603
_publ_section_title
3-Benzoyl-1-[(4-methylphenyl)sulfonyl]-1a,2,3,7b-tetrahydro-1<i>H</i>-azireno[2,3-<i>c</i>]quinoline-2-carbonitrile
_journal_coeditor_code           NC2055
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4023
_journal_page_last               o4023
_journal_paper_doi               10.1107/S1600536807043644
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H19 N3 O3 S'
_chemical_formula_moiety         'C24 H19 N3 O3 S'
_chemical_formula_sum            'C24 H19 N3 O3 S'
_chemical_formula_weight         429.5
_chemical_name_systematic
;3-Benzoyl-1-[(4-methylphenyl)sulfonyl]-1a,2,3,7
 b-tetrahydro-1<i>H</i>-azireno
[2,3-<i>c</i>]quinoline-2-carbonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.267(3)
_cell_angle_beta                 69.759(5)
_cell_angle_gamma                87.895(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7215(5)
_cell_length_b                   12.1042(4)
_cell_length_c                   12.4678(7)
_cell_measurement_temperature    293
_cell_volume                     1102.36(11)
_computing_cell_refinement       'EVALCCD (Duisenberg et al., 2003)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'COLLECT (Nonius, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'JANA2006 (Petricek <i>et al.</i>,  2006)'
_computing_structure_refinement  'JANA2006 (Petricek <i>et al.</i>,  2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD, \f and \w frames'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34014
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         6.49
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(JANA2006; Petricek <i>et al.</i>,  2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.29351
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6242
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.001936I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                4445
_reflns_number_total             6242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2055.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2215603