(a<i>R</i>,1<i>R</i>,2<i>S</i>,5<i>R</i>)-5-Methyl-2-(1-methyl-1-phenylethyl)cyclohexyl (4-<i>tert</i>-butylcyclohexylidene)acetate
Jin-Long Wu; Acta Crystallographica Section E 62 (2006) o2967–o2968; doi:10.1107/S1600536806022896

data_2209551
_publ_section_title
;(a<i>R</i>,1<i>R</i>,2<i>S</i>,5<i>R</i>)-5-Methyl-2-(1-methyl-1-phenylethyl)cyclohexyl
 (4-<i>tert</i>-butylcyclohexylidene)acetate
;
_journal_coeditor_code           HK2061
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2967
_journal_page_last               o2968
_journal_paper_doi               10.1107/S1600536806022896
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H42 O2'
_chemical_formula_moiety         'C28 H42 O2'
_chemical_formula_sum            'C28 H42 O2'
_chemical_formula_weight         410.64
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.909(4)
_cell_length_b                   11.909(4)
_cell_length_c                   18.083(4)
_cell_measurement_reflns_used    17054
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2564.6(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.701
_diffrn_measured_fraction_theta_max 1.701
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24932
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details 'Flack (1983), with 671 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.46(8)
_refine_ls_extinction_coef       77E1(3)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5828
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.7900\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                2994
_reflns_number_total             5828
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hk2061.cif
_cod_data_source_block           I
_cod_original_cell_volume        2564.5(12)
_cod_database_code               2209551
_cod_database_fobs_code          2209551