7-Benzoyl-2,3,4a,6-tetraphenyl-4a,5,6,7-tetrahydro-1<i>H</i>-[1,3]oxazino[3,2-<i>a</i>][1,5]benzodiazepin-1-one
Xu, Jiaxi; Jin, Sheng; Zhang, Zeying; Mak, Thomas C. W.; Acta Crystallographica Section C 54 (1998) 666–668; doi:10.1107/S010827019701740X

data_2007204
_publ_section_title
7-Benzoyl-2,3,4a,6-tetraphenyl-4a,5,6,7-tetrahydro-1<i>H</i>-[1,3]oxazino[3,2-<i>a</i>][1,5]benzodiazepin-1-one
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              666
_journal_page_last               668
_journal_paper_doi               10.1107/S010827019701740X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C43 H32 N2 O3'
_chemical_formula_weight         624.71
_chemical_melting_point          2.01
_chemical_name_systematic
;
1-benzoyl-2,3,4a,6-tetraphenyl-4a,5,6,7-tetrahydro-1H-[1,3]oxazino[3,2-a]
[1,5]benzodiazepin-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                90.000(10)
_cell_angle_beta                 97.130(10)
_cell_angle_gamma                94.550(10)
_cell_formula_units_Z            4
_cell_length_a                   9.3460(10)
_cell_length_b                   14.4410(10)
_cell_length_c                   24.524(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      3.5
_cell_volume                     3273.8(5)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.1435
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12009
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.222
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   0.973
_refine_ls_goodness_of_fit_obs   1.163
_refine_ls_hydrogen_treatment    'H atoms riding, fixed U~iso~ = 0.080\%A^2^'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         11503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2057
_refine_ls_R_factor_obs          .0451
_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^)+(0.0656P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1790
_refine_ls_wR_factor_obs         .1130
_reflns_number_gt                3903
_reflns_number_total             11508
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1494.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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0656P)^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^)+(0.0656P)^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               2007204