Crystal structure of (1<i>Z</i>,4<i>Z</i>)-2,4-dimethyl-3<i>H</i>-benzo[<i>b</i>][1,4]diazepine
Nieto, Carla I.; Claramunt, Rosa M.; Torralba, M. Carmen; Torres, M. Rosario; Elguero, Jose; Acta Crystallographica, Section E 73 (2017) 647–650; doi:10.1107/S2056989017004972

data_2242105
_publ_section_title
;
 Crystal structure of
 (1<i>Z</i>,4<i>Z</i>)-2,4-dimethyl-3<i>H</i>-benzo[<i>b</i>][1,4]diazepine
;
_journal_coeditor_code           HB7662
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              647
_journal_page_last               650
_journal_paper_doi               10.1107/S2056989017004972
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C11 H12 N2'
_chemical_formula_moiety         'C11 H12 N2'
_chemical_formula_sum            'C11 H12 N2'
_chemical_formula_weight         172.23
_chemical_name_systematic
;
(1<i>Z</i>,4<i>Z</i>)-2,4-dimethyl-3<i>H</i>-benzo[<i>b</i>][1,4]diazepine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.531(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8226(16)
_cell_length_b                   6.6305(9)
_cell_length_c                   13.3557(19)
_cell_measurement_reflns_used    974
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.09
_cell_measurement_theta_min      3.09
_cell_volume                     952.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
SMART (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7529
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                878
_reflns_number_total             1876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7662.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2242105