(1<i>S</i>,8<i>R</i>,15<i>S</i>,19<i>R</i>)-17-Benzyl-17-azapentacyclo[6.6.5.0^2,7^.0^9,14^.0^15,19^]nonadeca-2(7),3,5,9(14),10,12-hexaene chloroform monosolvate
Bratko, Ielyzaveta; Ladeira, Sonia; Saffon, Nathalie; Teuma, Emmanuelle; Gómez, Montserrat; Acta Crystallographica Section E 68 (2012) o2881–; doi:10.1107/S1600536812037749

data_2236636
_publ_section_title
;
 (1<i>S</i>,8<i>R</i>,15<i>S</i>,19<i>R</i>)-17-Benzyl-17-azapentacyclo[6.6.5.0^2,7^.0^9,14^.0^15,19^]nonadeca-2(7),3,5,9(14),10,12-hexaene
 chloroform monosolvate
;
_journal_coeditor_code           SU2490
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2881
_journal_paper_doi               10.1107/S1600536812037749
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C25 H23 N, C H Cl3'
_chemical_formula_moiety         'C25 H23 N, C H Cl3'
_chemical_formula_sum            'C26 H24 Cl3 N'
_chemical_formula_weight         456.81
_chemical_name_common
;
(1<i>S</i>,8<i>R</i>,15<i>S</i>,19<i>R</i>)-17-Benzyl-17-
azapentacyclo[6.6.5.0^2,7^.0^9,14^.0^15,19^]nonadeca-
2(7),3,5,9(14),10,12-hexaene chloroform monosolvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.0550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6455(2)
_cell_length_b                   10.7338(3)
_cell_length_c                   12.3310(3)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      34.66
_cell_measurement_theta_min      2.39
_cell_volume                     1130.04(5)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19688
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.8503
_exptl_absorpt_correction_T_min  0.7304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.537
_refine_ls_abs_structure_details 'Flack (1983), 3057 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6678
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.2655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                6147
_reflns_number_total             6678
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2490.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236636
_cod_database_fobs_code          2236636