(1<i>S</i>,8<i>S</i>,8a<i>S</i>)-(+)-1-(<i>tert</i>-Butyldimethylsilyloxy)-8-hydroxy-1,2,3,5,6,7,8,8a-octahydro-5-indolizinone
Hua, D. H.; Lagneau, N.; Park, J.-G.; Good, L. A.; Robinson, P. D.; Acta Crystallographica Section C 51 (1995) 2301–2304; doi:10.1107/S0108270195004963

data_2004131
_publ_section_title
(1<i>S</i>,8<i>S</i>,8a<i>S</i>)-(+)-1-(<i>tert</i>-Butyldimethylsilyloxy)-8-hydroxy-1,2,3,5,6,7,8,8a-octahydro-5-indolizinone
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2301
_journal_page_last               2304
_journal_paper_doi               10.1107/S0108270195004963
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H27 N1 O3 Si1'
_chemical_formula_sum            'C14 H27 N O3 Si'
_chemical_formula_weight         285.46
_chemical_name_systematic
;
(1S,8S,8aS)-(+)-1-(t-Butyldimethylsilyloxy)-8-hydroxy-5-indolizidinone
;
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.203(3)
_cell_length_b                   34.626(5)
_cell_length_c                   7.048(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      7.6
_cell_volume                     1757.8(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;
TEXSAN PROCESS (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics    'ORTEP (Johnson, 1965) in TEXSAN'
_computing_publication_material  'TEXSAN FINISH and PLATON (Spek, 1990)'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       '\w scans (rate: 6\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  'none measured'
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1861
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.80
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1028
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1028
_reflns_number_total             1861
_reflns_observed_criterion       '[I>1.75\s(I)]'
_cod_data_source_file            fg1075.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1758.0(10)
_cod_original_formula_sum        'C14 H27 N1 O3 Si1'
_cod_database_code               2004131