7,11b-Dihydro-9,10-dimethoxy-3,11b-diphenyl[1,2,4]oxadiazolo[5,4-<i>a</i>][2,3]benzodiazepin-6(5<i>H</i>)-one
Bruno, Giuseppe; Chimirri, Alba; Gitto, Rosaria; Nicoló, Francesco; Scopelliti, Rosario; Acta Crystallographica Section C 55 (1999) 685–687; doi:10.1107/S010827019801227X

data_2008380
_publ_section_title
7,11b-Dihydro-9,10-dimethoxy-3,11b-diphenyl[1,2,4]oxadiazolo[5,4-<i>a</i>][2,3]benzodiazepin-6(5<i>H</i>)-one
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              685
_journal_page_last               687
_journal_paper_doi               10.1107/S010827019801227X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C24 H21 N3 O4'
_chemical_formula_sum            'C24 H21 N3 O4'
_chemical_formula_weight         415.44
_chemical_name_systematic
;
7,11-Dihydro-9,10-dimethoxy-3,11b-diphenyl[1,2,4]oxadiazolo[5,4-a][2,3]
benzodiazepin-6(5H)-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                86.959(16)
_cell_angle_beta                 70.753(19)
_cell_angle_gamma                79.375(18)
_cell_formula_units_Z            2
_cell_length_a                   9.308(2)
_cell_length_b                   10.6395(19)
_cell_length_c                   11.225(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14.84
_cell_measurement_theta_min      5.65
_cell_volume                     1031.5(4)
_computing_cell_refinement       'P3/PC Control Software'
_computing_data_collection       'P3/PC Control Software (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'PARST97 (Nardelli, 1995) and SHELXL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3889
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        2.48
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.130
_refine_ls_extinction_coef       0.0146(16)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_all   0.796
_refine_ls_goodness_of_fit_obs   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.796
_refine_ls_restrained_S_obs      1.000
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_obs          0.0342
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0450P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0802
_refine_ls_wR_factor_obs         0.0754
_reflns_number_observed          2167
_reflns_number_total             3644
_reflns_observed_criterion       >sigma(I)
_cod_data_source_file            na1353.cif
_cod_data_source_block           alba14
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0450P)^2^] 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^)+(0.0450P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008380
_cod_database_fobs_code          2008380