Methyl 3-(<i>RS</i>)-Hydroxy-4-[(<i>RS</i>)-3,4,5,6-tetrahydro-2<i>H</i>-2-pyranyloxy]cyclohexanecarboxylate
Bidyasagar, M.; Ravikumar, K.; Hassan, S. J.; Yadav, J. S.; Acta Crystallographica Section C 52 (1996) 687–689; doi:10.1107/S0108270195011991

data_2004632
_publ_section_title
;Methyl
 3-(<i>RS</i>)-Hydroxy-4-[(<i>RS</i>)-3,4,5,6-tetrahydro-2<i>H</i>-2-pyranyloxy]cyclohexanecarboxylate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              687
_journal_page_last               689
_journal_paper_doi               10.1107/S0108270195011991
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C13 H22 O5'
_chemical_formula_weight         258.3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                94.81(2)
_cell_angle_beta                 117.76(2)
_cell_angle_gamma                114.16(2)
_cell_formula_units_Z            2
_cell_length_a                   9.458(1)
_cell_length_b                   9.644(1)
_cell_length_c                   9.889(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     684.9(3)
_computing_cell_refinement       'R3m/V software'
_computing_data_collection       'R3m/V software'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1979
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.861
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1519
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0721F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          1519
_reflns_number_total             1937
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1053.cif
_cod_data_source_block           kh1053a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0721F^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)+0.0721F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004632