7-Chloro-5-cyclopropyl-9-methyl-5<i>H</i>-4,5,6,10-tetraazadibenzo[<i>a</i>,<i>d</i>]cyclohepten-11(10<i>H</i>)-one
Naveen, S.; Thimmegowda, N. R.; Manjunath, H. R.; Sridhar, M. A.; Prasad, J. Shashidhara; Rangappa, K. S.; Acta Crystallographica Section E 67 (2011) o1445–o1446; doi:10.1107/S1600536811018022

data_2230323
_publ_section_title
;
 7-Chloro-5-cyclopropyl-9-methyl-5<i>H</i>-4,5,6,10-tetraazadibenzo[<i>a</i>,<i>d</i>]cyclohepten-11(10<i>H</i>)-one
;
_journal_coeditor_code           GK2369
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1445
_journal_page_last               o1446
_journal_paper_doi               10.1107/S1600536811018022
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H13 Cl N4 O'
_chemical_formula_moiety         'C15 H13 Cl N4 O'
_chemical_formula_sum            'C15 H13 Cl N4 O'
_chemical_formula_weight         300.74
_chemical_name_systematic
;
7-Chloro-5-cyclopropyl-9-methyl-5<i>H</i>-4,5,6,10-
tetraazadibenzo[<i>a</i>,<i>d</i>]cyclohepten-11(10<i>H</i>)-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7750(6)
_cell_length_b                   13.5870(7)
_cell_length_c                   16.4920(9)
_cell_measurement_reflns_used    4721
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.49
_cell_volume                     2862.6(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'XPRESS (MacScience, 2002)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics
'PLATON (Spek, 2009) and ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MacScience DIPLabo 32001'
_diffrn_measurement_method       \w
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4721
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.393
_refine_ls_extinction_coef       0.0027(7)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+1.1189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2155
_reflns_number_total             2525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2369.cif
_cod_data_source_block           I
_cod_database_code               2230323
_cod_database_fobs_code          2230323