Crystal structure of 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10<i>a</i>-dodecahydrophenanthrene-1-carboxylic acid phenylamide
Liu, Li; Yan, Xin-Yan; Rao, Xiao-Ping; Acta Crystallographica Section E 71 (2015) o801–o802; doi:10.1107/S2056989015017648

data_2241164
_publ_section_title
;
 Crystal structure of
 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10<i>a</i>-dodecahydrophenanthrene-1-carboxylic
 acid phenylamide
;
_journal_coeditor_code           TK5389
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o801
_journal_page_last               o802
_journal_paper_doi               10.1107/S2056989015017648
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C26 H37 N O'
_chemical_formula_moiety         'C26 H37 N O'
_chemical_formula_sum            'C26 H37 N O'
_chemical_formula_weight         379.57
_chemical_name_systematic
;
7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10<i>a</i>-dodecahydro\
phenanthrene-1-carboxylic acid phenylamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        '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                   26.223(5)
_cell_length_b                   5.9230(12)
_cell_length_c                   14.493(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     2251.0(8)
_computing_cell_refinement
;
CAD-4 Software (Enraf--Nonius, 1985)
;
_computing_data_collection
;
CAD-4 Software (Enraf--Nonius, 1985)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0993
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4707
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.9868
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(CAD-4 Software; Enraf--Nonius, 1985)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.300
_refine_ls_abs_structure_details nd
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0785
_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^)+(0.0400P)^2^+2.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                2080
_reflns_number_total             4122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5389sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
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 Updating space group information.

 Antanas Vaitkus,
 2018-07-31
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_cod_database_code               2241164
_cod_database_fobs_code          2241164