(<i>E</i>)-(4-Chlorobenzylidene){[(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthryl]methyl}amine
Chen, Yu-Xiang; Zhao, Zhen-Dong; Wang, Yu-Min; Bi, Liang-Wu; Acta Crystallographica Section E 65 (2009) o1118–; doi:10.1107/S1600536809013245

data_2221577
_publ_section_title
(<i>E</i>)-(4-Chlorobenzylidene){[(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthryl]methyl}amine
_journal_coeditor_code           AT2759
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1118
_journal_paper_doi               10.1107/S1600536809013245
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C27 H34 Cl N'
_chemical_formula_sum            'C27 H34 Cl N'
_chemical_formula_weight         408.00
_chemical_name_systematic
;
(<i>E</i>)-(4-Chlorobenzylidene){[(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-7-\
isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthryl]\
methyl}amine
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.402(4)
_cell_angle_beta                 85.281(4)
_cell_angle_gamma                78.224(4)
_cell_formula_units_Z            2
_cell_length_a                   5.9251(13)
_cell_length_b                   10.783(2)
_cell_length_c                   19.163(4)
_cell_measurement_reflns_used    1191
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.568
_cell_measurement_theta_min      2.442
_cell_volume                     1168.8(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6211
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.313
_refine_ls_abs_structure_details 'Flack (1983) 794 Friedel pairs'
_refine_ls_abs_structure_Flack   0.19(12)
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     1347
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1124P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                3236
_reflns_number_total             4891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2759.cif
_cod_data_source_block           I
_cod_database_code               2221577
_cod_database_fobs_code          2221577