(1<i>R</i>,2<i>S</i>,4<i>R</i>)-2-Benzyloxy-4-methoxy-5-(1-methylethyl)-6,8-dioxabicyclo[3.2.1]octane and (1<i>R</i>,2<i>S</i>,4<i>R</i>)-2-Benzyloxy-4-methoxy-2-methyl-6,8-dioxabicyclo[3.2.1]octane
Gainsford, G. J.; Tyler, P. C.; Furneaux, R. H.; Acta Crystallographica Section C 52 (1996) 1274–1277; doi:10.1107/S0108270195015964

data_2004930
_publ_section_title
;(1<i>R</i>,2<i>S</i>,4<i>R</i>)-2-Benzyloxy-4-methoxy-5-(1-methylethyl)-6,8-dioxabicyclo[3.2.1]octane
 and
 (1<i>R</i>,2<i>S</i>,4<i>R</i>)-2-Benzyloxy-4-methoxy-2-methyl-6,8-dioxabicyclo[3.2.1]octane
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1274
_journal_page_last               1277
_journal_paper_doi               10.1107/S0108270195015964
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C17 H24 O4'
_chemical_formula_structural     'C68 H96 O16'
_chemical_formula_sum            'C17 H24 O4'
_chemical_formula_weight         292.36
_chemical_name_systematic
;
 (1R,2S,4R)-2-benzoyloxy-4-methoxy-5-(1-methylethyl)-6,8-
 dioxabicyclo[3.2.1]octane
;
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.075(3)
_cell_length_b                   8.382(2)
_cell_length_c                   22.978(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      14.62
_cell_measurement_theta_min      3.59
_cell_volume                     1555.3(8)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Siemens, 1983)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1983)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      133(2)
_diffrn_measurement_device       'Siemens/Nicolet R3m 4-circle diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1253
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.249
_refine_ls_abs_structure_details 'not determined'
_refine_ls_abs_structure_Flack   -6.(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_obs          0.0524
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0826P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1316
_refine_ls_wR_factor_obs         0.1231
_reflns_number_observed          969
_reflns_number_total             1206
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1065.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_bond_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (32
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (62
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (33
times).

'_geom_torsion_publ_flag' value 'NO' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0826P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0826P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004930