9-(2-Methoxybenzylidene)-6-(2-methoxyphenyl)-4,8-diphenyl-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) o399–o401; doi:10.1107/S160053680100561X

data_2200306
_publ_section_title
9-(2-Methoxybenzylidene)-6-(2-methoxyphenyl)-4,8-diphenyl-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              o399
_journal_page_last               o401
_journal_paper_doi               10.1107/S160053680100561X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C33 H26 N2 O4'
_chemical_formula_moiety         'C33 H26 N2 O4'
_chemical_formula_sum            'C33 H26 N2 O4'
_chemical_formula_weight         514.56
_chemical_name_systematic
;
9-(2-Methoxy-benzylidene)-6-(2-methoxy-phenyl)-4,8-diphenyl-2-oxa-
3,7-diazaspiro[4.4]nona-3,7-dien-1-one
;
_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                99.172(19)
_cell_angle_beta                 101.131(17)
_cell_angle_gamma                101.239(18)
_cell_formula_units_Z            2
_cell_length_a                   9.127(2)
_cell_length_b                   10.450(3)
_cell_length_c                   14.632(3)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.93
_cell_measurement_theta_min      5.98
_cell_volume                     1314.6(6)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens,1989)'
_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      293(2)
_diffrn_measured_fraction_theta_full .000
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens P4'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0315
_diffrn_reflns_av_sigmaI/netI    .0990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6449
_diffrn_reflns_theta_full        .50
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             540
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .10
_refine_diff_density_max         .136
_refine_diff_density_min         -.123
_refine_ls_extinction_coef       .0066(10)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .716
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .716
_refine_ls_R_factor_all          .1264
_refine_ls_R_factor_gt           .0414
_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^)+(0.0434P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0972
_reflns_number_gt                2324
_reflns_number_total             6067
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            na6058.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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1314.6(5)
_cod_database_code               2200306
_cod_database_fobs_code          2200306