(5<i>RS</i>,6<i>RS</i>)-5,6-Di-<i>tert</i>-butyl-2,2,9,9-tetramethyldecane-3,8-dione
Mlynek, Cornelia; Hopf, Henning; Jones, Peter G.; Acta Crystallographica Section E 62 (2006) o1483–o1484; doi:10.1107/S1600536806009494

data_2208523
_publ_section_title
(5<i>RS</i>,6<i>RS</i>)-5,6-Di-<i>tert</i>-butyl-2,2,9,9-tetramethyldecane-3,8-dione
_journal_coeditor_code           BT2032
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1483
_journal_page_last               o1484
_journal_paper_doi               10.1107/S1600536806009494
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H42 O2'
_chemical_formula_moiety         'C22 H42 O2'
_chemical_formula_sum            'C22 H42 O2'
_chemical_formula_weight         338.56
_chemical_name_systematic
;
(5RS,6RS)-5,6-Di-tert-butyl-2,2,9,9-tetramethyldecane-3,8-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 117.46(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.353(3)
_cell_length_b                   17.289(4)
_cell_length_c                   11.475(3)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2174.6(10)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe, 1992)'
_computing_data_reduction        'REDU4 (Stoe, 1992)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       \w/\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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4032
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0441P)^2^+0.9108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                2762
_reflns_number_total             3827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2032.cif
_cod_data_source_block           2
_cod_original_cell_volume        2174.7(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208523
_cod_database_fobs_code          2208523