Four bromo-substituted pyrazoline and isoxazolinone spiro derivatives
Bruno, Giuseppe; Nicoló, Francesco; Rotondo, Archimede; Foti, Francesco; Risitano, Francesco; Grassi, Giovanni; Acta Crystallographica Section C 60 (2004) o879–o883; doi:10.1107/S0108270104022231

data_2014489
_publ_section_title
;
 Four bromo-substituted pyrazoline and isoxazolinone spiro derivatives
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o879
_journal_page_last               o883
_journal_paper_doi               10.1107/S0108270104022231
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C24 H18 Br N3 O3'
_chemical_formula_sum            'C24 H18 Br N3 O3'
_chemical_formula_weight         476.32
_chemical_name_systematic
;
3-Bromo-1,9-diphenyl-4-(4-methoxy-phenyl)-7-oxa-1,2,8-triazaspiro[4.4]nona-
2,8-dien-6-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.375(3)
_cell_length_b                   9.2000(10)
_cell_length_c                   12.807(2)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.41
_cell_measurement_theta_min      5.2
_cell_volume                     4153.4(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1989)'
_computing_data_reduction        'XPREPW (Bruker, 1997)'
_computing_molecular_graphics    'XPW (Bruker, 1997)'
_computing_publication_material
'PARST97 (Nardelli, 1995) and WinGX-PC (Version 1.6.4.05; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
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_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
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_exptl_crystal_size_min          0.15
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^ where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                2153
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1337.cif
_cod_data_source_block           II
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4153.2(9)
_cod_original_sg_symbol_Hall     '-C 2yC'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014489