(3<i>R</i>*,4<i>S</i>*)-4-[(<i>S</i>*)-2-Cyclohexyl-2-(<i>tert</i>-butyldimethylsiloxy)ethyl]-3-hexyl-3-(trimethylsilyl)oxetan-2-one
Kocienski, P. J.; Pelotier, B.; Webster, M.; Acta Crystallographica Section C 52 (1996) 3150–3152; doi:10.1107/S0108270196009158

data_2005810
_publ_section_title
(3<i>R</i>*,4<i>S</i>*)-4-[(<i>S</i>*)-2-Cyclohexyl-2-(<i>tert</i>-butyldimethylsiloxy)ethyl]-3-hexyl-3-(trimethylsilyl)oxetan-2-one
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3150
_journal_page_last               3152
_journal_paper_doi               10.1107/S0108270196009158
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C26 H52 O3 Si2'
_chemical_formula_sum            'C26 H52 O3 Si2'
_chemical_formula_weight         468.87
_chemical_name_systematic
; (3R^*^,4S^*^)-3-Hexyl-3-(trimethylsilyl)-4-[(S^*^)-2'-(tert-butyl-
  dimethylsiloxy)-2'-cyclohexylethyl]-2-oxetanone
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           teXsan
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   23.953(3)
_cell_length_b                   22.097(3)
_cell_length_c                   11.477(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      19.0
_cell_volume                     6075(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990) (direct methods)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5941
_diffrn_reflns_theta_max         24.99
_diffrn_standards_decay_%        -0.99
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.301
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0591
_refine_ls_shift/esd_max         0.0325
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0510
_reflns_number_observed          2020
_reflns_number_total             5941
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1256.cif
_cod_data_source_block           PJK2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005810