{2<i>S</i>-[2α,3α,3aβ,6β(<i>R</i>*),7α,7aα]}-6-(3-Benzyloxy-2-propyl)-2-hydroxy-2,3,7-trimethylhexahydro-4<i>H</i>-furo[3,2-<i>c</i>]pyran-4-one, a rearrangement product of pyranone derivatives in the tirandamycin A series
Parvez, M.; Lin, M.-T.; DeShong, P.; Acta Crystallographica Section C 48 (1992) 1906–1908; doi:10.1107/S0108270192005754

data_2000577
_publ_section_title
;{2<i>S</i>-[2\a,3\a,3a\b,6\b(<i>R</i>*),7\a,7a\a]}-6-(3-Benzyloxy-2-propyl)-2-hydroxy-2,3,7-trimethylhexahydro-4<i>H</i>-furo[3,2-<i>c</i>]pyran-4-one,
 a rearrangement product of pyranone derivatives in the tirandamycin A series
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1906
_journal_page_last               1908
_journal_paper_doi               10.1107/S0108270192005754
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H28 O5'
_chemical_formula_weight         348.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.54(2)
_cell_angle_beta                 106.08(2)
_cell_angle_gamma                72.84(2)
_cell_formula_units_Z            2
_cell_length_a                   11.157(2)
_cell_length_b                   11.873(4)
_cell_length_c                   7.7030(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     936.8(4)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3662
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.26
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     223
_refine_ls_number_reflns         1670
_refine_ls_R_factor_obs          0.0628
_refine_ls_shift/esd_max         <0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0015(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0708
_reflns_number_observed          1670
_reflns_number_total             3290
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1004.cif
_cod_data_source_block           br1004a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.0015(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 =
1/[\s^2^(F~o~)+0.0015(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        937.0(10)
_cod_database_code               2000577