Crystal structure of 2-[(1<i>R</i>,2<i>R</i>,4a<i>S</i>,8a<i>S</i>)-2-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl]-<i>N</i>-(<i>o</i>-tolyl)acetamide
Li, Dang-Dang; Shi, Xin-Wei; Lu, Qiang-Qiang; Li, Sheng-Kun; Acta Crystallographica Section E 71 (2015) o788–o789; doi:10.1107/S2056989015017600

data_2241131
_publ_section_title
;
 Crystal structure of
 2-[(1<i>R</i>,2<i>R</i>,4a<i>S</i>,8a<i>S</i>)-2-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl]-<i>N</i>-(<i>o</i>-tolyl)acetamide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o788
_journal_page_last               o789
_journal_paper_doi               10.1107/S2056989015017600
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H35 N O2'
_chemical_formula_moiety         'C23 H35 N O2'
_chemical_formula_sum            'C23 H35 N O2'
_chemical_formula_weight         357.52
_chemical_name_systematic
;
2-[(1<i>R</i>,2<i>R</i>,4a<i>S</i>,8a<i>S</i>)-2-Hydroxy-2,5,5,8a-\
tetramethyldecahydronaphthalen-1-yl]-<i>N</i>-(<i>o</i>-tolyl)acetamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 96.983(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3001(5)
_cell_length_b                   13.2663(10)
_cell_length_c                   12.7082(10)
_cell_measurement_reflns_used    2068
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.44
_cell_measurement_theta_min      3.07
_cell_volume                     1054.26(14)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3714
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.106
_refine_diff_density_min         -0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0452P)^2^+0.0489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                3121
_reflns_number_total             3714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5209sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2241131
_cod_database_fobs_code          2241131