2-Amino-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,3-dicarbonitrile
Rajni Swamy, V.; Srinivasan, N.; Ranjith Kumar, R.; Krishnakumar, R.V.; Acta Crystallographica Section E 68 (2012) o2692–; doi:10.1107/S1600536812034861

data_2236098
_publ_section_title
;
 2-Amino-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,3-dicarbonitrile
;
_journal_coeditor_code           BT5985
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2692
_journal_paper_doi               10.1107/S1600536812034861
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H18 Cl N3'
_chemical_formula_moiety         'C20 H18 Cl N3'
_chemical_formula_sum            'C20 H18 Cl N3'
_chemical_formula_weight         335.82
_chemical_name_systematic
;
2-Amino-4-(4-chlorophenyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,3-
dicarbonitrile
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3835(9)
_cell_length_b                   16.9840(13)
_cell_length_c                   18.4766(14)
_cell_measurement_reflns_used    3440
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      1.10
_cell_volume                     3572.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLUTON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39132
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0739P)^2^+0.6829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                3440
_reflns_number_total             4279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5985.cif
_cod_data_source_block           I
_cod_database_code               2236098
_cod_database_fobs_code          2236098