(22<i>R</i>)-3β-<i>tert</i>-Butyldimethylsilyloxy-22-methylchola-5,23-diene
Uchida, Akira; Ohashi, Yuji; Arai, Masayuki; Nakamura, Eiichi; Acta Crystallographica Section C 50 (1994) 259–260; doi:10.1107/S0108270193008261

data_2009434
_publ_section_title
;
 (22<i>R</i>)-3\b-<i>tert</i>-Butyldimethylsilyloxy-22-methylchola-5,23-diene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              259
_journal_page_last               260
_journal_paper_doi               10.1107/S0108270193008261
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C31 H54 O Si'
_chemical_formula_sum            'C31 H54 O Si'
_chemical_formula_weight         470.85
_chemical_name_systematic
;
 (22R)-22-methylchola-5,23-diene-3\b-oxy-tert-butyldimethylsilane
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0210(10)
_cell_length_b                   40.218(5)
_cell_length_c                   6.1710(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      55
_cell_measurement_theta_min      45
_cell_volume                     2983.4(7)
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'RIGAKU AFC-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541840
_diffrn_reflns_av_R_equivalents  0.03481
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2826
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_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.05
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.1710
_refine_diff_density_min         -0.3155
_refine_ls_goodness_of_fit_obs   0.723
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     376
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)^2^ + 0.020545(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.108
_reflns_number_observed          2491
_reflns_number_total             2815
_reflns_observed_criterion       '> 3sigma(F)'
_cod_data_source_file            as1074.cif
_cod_data_source_block           a
_cod_depositor_comments
;
 Adding proper _atom_site_type_symbol data item values instead of
 the placeholder ones ('?').

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F)^2^ +
0.020545(F)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s(F)^2^ + 0.020545(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2984.0(10)
_cod_database_code               2009434