<i>N</i>-(5-Nitropyridin-2-yl)-5<i>H</i>-dibenzo[<i>d</i>,<i>f</i>][1,3]diazepine-6-carboxamide
Seidler, Tomasz; Gryl, Marlena; Trzewik, Bartosz; Stadnicka, Katarzyna; Acta Crystallographica Section E 67 (2011) o1507–; doi:10.1107/S1600536811018629

data_2230510
_publ_section_title
;
 <i>N</i>-(5-Nitropyridin-2-yl)-5<i>H</i>-dibenzo[<i>d</i>,<i>f</i>][1,3]diazepine-6-carboxamide
;
_journal_coeditor_code           VM2095
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1507
_journal_paper_doi               10.1107/S1600536811018629
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H13 N5 O3'
_chemical_formula_moiety         'C19 H13 N5 O3'
_chemical_formula_sum            'C19 H13 N5 O3'
_chemical_formula_weight         359.34
_chemical_melting_point_gt       477
_chemical_melting_point_lt       478
_chemical_name_systematic
;<i>N</i>-(5-Nitropyridin-2-yl)-5<i>H</i>-
dibenzo[<i>d</i>,<i>f</i>][1,3]diazepine-6-carboxamide
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 100.6920(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.9702(2)
_cell_length_b                   9.21040(10)
_cell_length_c                   13.4145(2)
_cell_measurement_reflns_used    34515
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      44.4706
_cell_measurement_theta_min      2.9802
_cell_volume                     1574.68(4)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
'<i>Mercury</i> (Macrae <i>et al.</i>, 2006) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), <i>PARST</i> (Nardelli, 1995) and
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova Dual Cu at zero Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source
'Oxford Diffraction SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            127481
_diffrn_reflns_reduction_process
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.210
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.1623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                3784
_reflns_number_total             4577
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2095.cif
_cod_data_source_block           I
_cod_original_cell_volume        1574.68(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230510
_cod_database_fobs_code          2230510