(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-1,4a-Dimethyl-<i>N</i>-[(morpholin-4-yl)carbothioyl]-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxamide
Rao, Xiao-Ping; Wu, Yong; Song, Zhan-Qian; Shang, Shi-Bin; Acta Crystallographica Section E 66 (2010) o3079–o3080; doi:10.1107/S1600536810044569

data_2228214
_publ_section_title
;
 (1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-1,4a-Dimethyl-<i>N</i>-[(morpholin-4-yl)carbothioyl]-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxamide
;
_journal_coeditor_code           BQ2238
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3079
_journal_page_last               o3080
_journal_paper_doi               10.1107/S1600536810044569
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H36 N2 O2 S'
_chemical_formula_moiety         'C25 H36 N2 O2 S'
_chemical_formula_sum            'C25 H36 N2 O2 S'
_chemical_formula_weight         428.62
_chemical_melting_point          416
_chemical_name_common
;
<i>N</i>-morpholino-<i>N</i>'-[(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-
dehydroabietyl]thiourea
;
_chemical_name_systematic
;
(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-1,4a-dimethyl-<i>N</i>-[(morpholin-4-\
yl)carbothioyl]-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-\
1-carboxamide
;
_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                   9.887(2)
_cell_length_b                   15.114(3)
_cell_length_c                   16.128(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     2410.0(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    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Entaf--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  0.1154
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4802
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9693
_exptl_absorpt_correction_T_min  0.9544
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.287
_refine_ls_abs_structure_details 'Flack (1983), 1882 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.08(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0694
_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^)+(0.1000P)^2^+1.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                3137
_reflns_number_total             4370
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2238.cif
_cod_data_source_block           I
_cod_database_code               2228214
_cod_database_fobs_code          2228214