3-Methyl-5α-cholest-2-ene
Ketuly, Kamal Aziz; Hadi, A. Hamid A.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) o2265–; doi:10.1107/S160053681003117X

data_2227491
_publ_section_title
;
 3-Methyl-5\a-cholest-2-ene
;
_journal_coeditor_code           HB5593
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2265
_journal_paper_doi               10.1107/S160053681003117X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C28 H48'
_chemical_formula_sum            'C28 H48'
_chemical_formula_weight         384.66
_chemical_name_common            3-Methyl-5\a-cholest-2-ene
_chemical_name_systematic
;
(1<i>S</i>,2<i>S</i>,7<i>R</i>,10<i>R</i>,11<i>R</i>,14<i>R</i>,15<i>R</i>)-
2,5,10,15-tetramethyl-14-[(2<i>R</i>)-6-methylheptan-2-
yl]tetracyclo[8.7.0.0^2,7^.0^11,15^]heptadec-4-ene
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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
_cell_angle_beta                 106.652(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.216(3)
_cell_length_b                   11.7576(15)
_cell_length_c                   9.6335(13)
_cell_measurement_reflns_used    1712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      2.5
_cell_volume                     2410.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), DIAMOND (Brandenburg, 2006) and
Qmol (Gans & Shalloway, 2001)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(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       '\w scan'
_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  0.060
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11615
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.7202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.112
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                2379
_reflns_number_total             2902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5593.cif
_cod_data_source_block           I
_cod_original_cell_volume        2410.9(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2227491
_cod_database_fobs_code          2227491