1-(1,5-Dimethylhexyl)-3a,5b,12a,14a-tetramethyl-2,3,3a,4,5,5a,5b,11,12,13,14,14a-dodecahydro-1<i>H</i>,12a<i>H</i>-cyclopenta[1,2]phenanthro[7,8-<i>b</i>]indole
López-Rodríguez, Matías; Mazoir, Noureddine; Daoubi, Mourad; Reina, Matías; Benharref, Ahmed; Acta Crystallographica Section E 63 (2007) o4911–o4911; doi:10.1107/S1600536807053913

data_2216517
_publ_section_title
1-(1,5-Dimethylhexyl)-3a,5b,12a,14a-tetramethyl-2,3,3a,4,5,5a,5b,11,12,13,14,14a-dodecahydro-1<i>H</i>,12a<i>H</i>-cyclopenta[1,2]phenanthro[7,8-<i>b</i>]indole
_journal_coeditor_code           HG2320
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4911
_journal_page_last               o4911
_journal_paper_doi               10.1107/S1600536807053913
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C35 H51 N'
_chemical_formula_moiety         'C35 H51 N'
_chemical_formula_sum            'C35 H51 N'
_chemical_formula_weight         485.77
_chemical_name_systematic
;
1-(1,5-Dimethylhexyl)-3a,5b,12a,14a-tetramethyl-
2,3,3a,4,5,5a,5b,11,12,13,14,14a-dodecahydro-
1H,12aH-cyclopentano[1,2]phenantreno[7,8-<i>b</i>]indole
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   6.563(2)
_cell_length_b                   18.668(4)
_cell_length_c                   23.930(7)
_cell_measurement_reflns_used    2013
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      3.36
_cell_volume                     2931.9(14)
_computing_cell_refinement       'SCALEPACK (Otwinowski  & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  '<i>Win</i>GX (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCDcamera on \\k goniostat'
_diffrn_measurement_device_type  'Enraf-Nonius KappaCCD'
_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  0.071
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16251
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+2.3560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                3234
_reflns_number_total             3625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg2320.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not performed' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2216517
_cod_database_fobs_code          2216517