2',3'-Diphenyl-4'-<i>p</i>-tolylspiro[isothiachroman-3,5'-isoxazolidin]-4(2<i>H</i>)-one
Bennani, Brahim; Filalibaba, Bouchra; El-Fazazi, Ahmed; Al Houari, Ghali; Bilit, Najib; Kerbal, Abdelali; El-Bali, Brahim; Bolte, Michael; Acta Crystallographica Section E 58 (2002) o312–o313; doi:10.1107/S1600536802002994

data_2200896
_publ_section_title
2',3'-Diphenyl-4'-<i>p</i>-tolylspiro[isothiachroman-3,5'-isoxazolidin]-4(2<i>H</i>)-one
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o312
_journal_page_last               o313
_journal_paper_doi               10.1107/S1600536802002994
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C30 H25 N O2 S'
_chemical_formula_moiety         'C30 H25 N O2 S'
_chemical_formula_sum            'C30 H25 N O2 S'
_chemical_formula_weight         463.57
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.850(2)
_cell_angle_beta                 73.486(2)
_cell_angle_gamma                75.860(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6687(2)
_cell_length_b                   11.2722(3)
_cell_length_c                   11.5579(3)
_cell_measurement_reflns_used    6557
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     1160.66(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Siemens CCD three-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0327
_diffrn_reflns_av_sigmaI/netI    .0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22101
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         227
_exptl_absorpt_coefficient_mu    .168
_exptl_absorpt_correction_T_max  .9703
_exptl_absorpt_correction_T_min  .9342
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          .41
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .18
_refine_diff_density_max         .255
_refine_diff_density_min         -.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          .0508
_refine_ls_R_factor_gt           .0389
_refine_ls_shift/su_max          .010
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.6774P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0925
_refine_ls_wR_factor_ref         .0992
_reflns_number_gt                3575
_reflns_number_total             4250
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6090.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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               2200896
_cod_database_fobs_code          2200896