Benz[4,5]isoquino[1,2-<i>b</i>]quinazoline-7,9-dione and a Rearrangement Product of its Hydrolysis, 2-(1,8-Naphthalenedicarboximido)benzamide
Lindeman, S. V.; Ponomarev, I. I.; Rusanov, A. L.; Acta Crystallographica Section C 51 (1995) 2157–2161; doi:10.1107/S0108270195005749

data_2003969
_publ_section_title
;
 Benz[4,5]isoquino[1,2-<i>b</i>]quinazoline-7,9-dione and a
 Rearrangement Product of its Hydrolysis,
 2-(1,8-Naphthalenedicarboximido)benzamide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2157
_journal_page_last               2161
_journal_paper_doi               10.1107/S0108270195005749
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'chemical synthesis'
_chemical_formula_sum            'C19 H10 N2 O2'
_chemical_formula_weight         298.29
_chemical_melting_point          .226E-224
_chemical_name_systematic
;
 Quinazolino[2,3-a]benzisoquinoline-2,14-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                89.59(3)
_cell_angle_beta                 71.94(3)
_cell_angle_gamma                83.63(3)
_cell_formula_units_Z            4
_cell_length_a                   9.065(2)
_cell_length_b                   10.858(2)
_cell_length_c                   14.118(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1312.4(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .1906
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -014
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -017
_diffrn_reflns_number            5811
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .25
_refine_diff_density_max         .572
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         5805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_obs          .0696
_refine_ls_shift/esd_max         .003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1255P)^2^+0.1195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1982
_refine_ls_wR_factor_obs         .1679
_reflns_number_observed          3772
_reflns_number_total             5810
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1270.cif
_cod_data_source_block           nata2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1255P)^2^+0.1195P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1255P)^2^+0.1195P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003969