1H-1,3-diazepines, 5H-1,3-diazepines, 1,3-diazepinones, and 2,4-diazabicyclo[3.2.0]heptenes.
Reisinger, Ales; Koch, Rainer; Bernhardt, Paul V.; Wentrup, Curt; Organic & biomolecular chemistry 2 (2004) 1227–1238; doi:10.1039/b317099c

data_7150364
_publ_section_title
;
 1H-1,3-diazepines, 5H-1,3-diazepines, 1,3-diazepinones, and
 2,4-diazabicyclo[3.2.0]heptenes.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1227
_journal_page_last               1238
_journal_paper_doi               10.1039/b317099c
_journal_volume                  2
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C7 H6 F6 N2 O1'
_chemical_formula_structural     'C7 H6 F6 N2 O1'
_chemical_formula_sum            'C7 H6 F6 N2 O'
_chemical_formula_weight         248.14
_chemical_name_common
6,7-Bis(trifluoromethyl)-2,4-diazabicyclo(3.2.0)heptan-3-one
_chemical_name_systematic
;
6,7-Bis(trifluoromethyl)-2,4-diazabicyclo[3.2.0]heptan-3-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2003-12-04T13:39:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.243(3)
_cell_length_b                   5.6585(5)
_cell_length_c                   13.304(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.17
_cell_measurement_theta_min      10.34
_cell_measurement_wavelength     0.71073
_cell_volume                     891.3(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.72867E-1
_diffrn_orient_matrix_UB_12      -0.745E-3
_diffrn_orient_matrix_UB_13      0.5576E-2
_diffrn_orient_matrix_UB_21      0.41342E-1
_diffrn_orient_matrix_UB_22      -0.44207E-1
_diffrn_orient_matrix_UB_23      0.81145E-1
_diffrn_orient_matrix_UB_31      0.01048
_diffrn_orient_matrix_UB_32      0.170974
_diffrn_orient_matrix_UB_33      0.21087E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1668
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        -3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.209
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                928
_reflns_number_total             1561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317099c.txt
_cod_data_source_block           1071al5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7150364
_diffrn_standards_decay_corr_max 1.01
_diffrn_standards_decay_corr_min 0.949