9-(4-Methylbenzylidene)-4,8-diphenyl-6-<i>p</i>-tolyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one
Bruno, Giuseppe; Nicoló, Francesco; Rotondo, Archimede; Foti, Francesco; Risitano, Francesco; Grassi, Giovanni; Bilardo, Cristina; Acta Crystallographica Section E 57 (2001) o396–o398; doi:10.1107/S1600536801005608

data_2200305
_publ_section_title
9-(4-Methylbenzylidene)-4,8-diphenyl-6-<i>p</i>-tolyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o396
_journal_page_last               o398
_journal_paper_doi               10.1107/S1600536801005608
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C33 H26 N2 O2'
_chemical_formula_moiety         'C33 H26 N2 O2'
_chemical_formula_sum            'C33 H26 N2 O2'
_chemical_formula_weight         482.56
_chemical_name_systematic
;
9-(4-Methyl-benzylidene)-4,8-diphenyl-6-p-tolyl-2-oxa-
3,7-diazaspiro[4.4]nona-3,7-dien-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.143(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.909(3)
_cell_length_b                   18.502(7)
_cell_length_c                   13.092(4)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      2.17
_cell_volume                     2622.0(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1999)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'PARST97 (Nardelli, 1995) and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .000
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Siemens P4'
_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  .0321
_diffrn_reflns_av_sigmaI/netI    .0770
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5738
_diffrn_reflns_theta_full        .50
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .22
_refine_diff_density_max         .209
_refine_diff_density_min         -.203
_refine_ls_extinction_coef       .0063(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          .1629
_refine_ls_R_factor_gt           .0493
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0278P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1260
_reflns_number_gt                1712
_reflns_number_total             4602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6057.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2621.9(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200305
_cod_database_fobs_code          2200305