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_7150365
_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         'C9 H15 N3 O1'
_chemical_formula_structural     'C9 H15 N3 O'
_chemical_formula_sum            'C9 H15 N3 O'
_chemical_formula_weight         181.24
_chemical_name_common            4-Diethylamino-1,5-dihydro-(1,3)diazepin-2-one
_chemical_name_systematic
;
4-Diethylamino-1,5-dihydro-[1,3]diazepin-2-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2003-12-12T09:36:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.79(2)
_cell_angle_beta                 98.36(3)
_cell_angle_gamma                104.70(2)
_cell_formula_units_Z            2
_cell_length_a                   7.607(2)
_cell_length_b                   8.040(2)
_cell_length_c                   8.369(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.361
_cell_measurement_theta_min      9.148
_cell_measurement_wavelength     0.71073
_cell_volume                     483.4(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_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      -0.26248E-1
_diffrn_orient_matrix_UB_12      -0.128238
_diffrn_orient_matrix_UB_13      0.286E-3
_diffrn_orient_matrix_UB_21      0.13543
_diffrn_orient_matrix_UB_22      0.10589E-1
_diffrn_orient_matrix_UB_23      0.15823E-1
_diffrn_orient_matrix_UB_31      0.7804E-2
_diffrn_orient_matrix_UB_32      0.20249E-1
_diffrn_orient_matrix_UB_33      0.121437
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1839
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0665P)^2^+0.0725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                1181
_reflns_number_total             1697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317099c.txt
_cod_data_source_block           cw15332
_cod_original_cell_volume        483.36(18)
_cod_database_code               7150365
_diffrn_standards_decay_corr_max 1.072
_diffrn_standards_decay_corr_min 0.988