Oxidative ring expansion of spirocyclic oxindole derivatives.
Bergman, Jan; Arewång, Carl-Johan; Svensson, Per H.; The Journal of organic chemistry 79 (2014) 9065–9073; doi:10.1021/jo501269f

data_4029939
_publ_section_title
;
 Oxidative ring expansion of spirocyclic oxindole derivatives.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9065
_journal_page_last               9073
_journal_paper_doi               10.1021/jo501269f
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C15 H9 N3 O2'
_chemical_formula_sum            'C15 H9 N3 O2'
_chemical_formula_weight         263.25
_chemical_name_systematic
; 
 6H-quinazolino[4,3-b]quinazoline-6,8(5H)-dione
;
_space_group_crystal_system      triclinic
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_cell_angle_beta                 93.664(2)
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_cell_formula_units_Z            2
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.82
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_cell_volume                     572.54(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16824
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.15
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_exptl_crystal_size_min          0.05
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_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                1454
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo501269f_si_002.cif
_cod_data_source_block           quinazolinoquinazolinedione
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029939--4029940.cif.

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_sg_symbol_H-M      P-1
_cod_database_code               4029939