Crystal structure of (<i>E</i>)-4-benzylidene-6-phenyl-1,2,3,4,7,8,9,10-octahydrophenanthridine
Al-Rubaye, Baidaa K.; Brink, Alice; Miller, Gary J.; Potgieter, Herman; Al-Jeboori, Mohamad J.; Acta Crystallographica Section E 73 (2017) 1092–1096; doi:10.1107/S2056989017009537

data_2242210
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-4-benzylidene-6-phenyl-1,2,3,4,7,8,9,10-octahydrophenanthridine
;
_journal_coeditor_code           FF2149
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1092
_journal_page_last               1096
_journal_paper_doi               10.1107/S2056989017009537
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C26 H25 N'
_chemical_formula_moiety         'C26 H25 N'
_chemical_formula_sum            'C26 H25 N'
_chemical_formula_weight         351.47
_chemical_name_systematic
;
(<i>E</i>)-4-benzylidene-6-phenyl-1,2,3,4,7,8,9,10-octahydrophenanthridine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
 Olex2 1.2 (compiled
 2017.03.28 svn.r3405 for
 OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                98.088(3)
_cell_angle_beta                 96.537(3)
_cell_angle_gamma                102.151(3)
_cell_formula_units_Z            4
_cell_length_a                   11.0758(8)
_cell_length_b                   12.4989(11)
_cell_length_c                   14.2425(13)
_cell_measurement_reflns_used    8882
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      3.66
_cell_volume                     1887.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37669
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.460
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.733
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.360
_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     500
_refine_ls_number_reflns         9087
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0648P)^2^+0.3410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                6437
_reflns_number_total             9087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff2149sup1.cif
_cod_data_source_block           I
_cod_database_code               2242210
_cod_database_fobs_code          2242210
_shelx_hkl_checksum              56917