(1<i>S</i>,4<i>R</i>,5<i>R</i>,6<i>R</i>)-6-Methoxycarbonyl-4-pivaloyloxy-2-(pivaloyloxymethyl)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid
Chiaroni, Angèle; Riche, Claude; Cachet, Xavier; Deguin, Brigitte; Koch, Michel; Tillequin, François; Acta Crystallographica Section C 56 (2000) 358–359; doi:10.1107/S0108270199015309

data_2010722
_publ_section_title
;(1<i>S</i>,4<i>R</i>,5<i>R</i>,6<i>R</i>)-6-Methoxycarbonyl-4-pivaloyloxy-2-(pivaloyloxymethyl)bicyclo[3.1.0]hex-2-ene-1-carboxylic
 acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              358
_journal_page_last               359
_journal_paper_doi               10.1107/S0108270199015309
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C20 H28 O8'
_chemical_formula_weight         396.42
_chemical_melting_point          401.35
_chemical_name_systematic
;
(1S,4R,5R,6R)-(6-(methoxycarbonyl)-2-(pivaloyloxymethyl)-4-
(pivaloyloxy)bicyclo[3.1.0]hex-2-en-1-yl)-1-carboxylic acid
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.869(2)
_cell_length_b                   9.836(2)
_cell_length_c                   12.225(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      12.9
_cell_volume                     1066.1(6)
_computing_cell_refinement       'CAD-4       Software '
_computing_data_collection       'CAD-4       Software (Enraf-Nonius, 1987)'
_computing_data_reduction        'NONIUS (Riche, 1989)'
_computing_molecular_graphics    'R3M  (Riche, 1983) and ORTEP (Johnson, 1963)'
_computing_structure_refinement  'SHELXL93  (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0503
_diffrn_reflns_av_sigmaI/netI    .0394
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4755
_diffrn_reflns_theta_max         66.90
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .797
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          .500
_exptl_crystal_size_mid          .300
_exptl_crystal_size_min          .300
_refine_diff_density_max         .196
_refine_diff_density_min         -.197
_refine_ls_extinction_coef       .0211(15)
_refine_ls_extinction_method     'SHELXL93  (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          .0428
_refine_ls_R_factor_gt           .0398
_refine_ls_shift/esd_mean        .003
_refine_ls_shift/su_max          .018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0707P)^2^+0.0992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1104
_refine_ls_wR_factor_ref         .1075
_reflns_number_gt                3430
_reflns_number_total             3601
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gs1062.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '128.2_C' was changed to '401.35' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value ' 128.2 _C' was changed to '401.35' -
it was converted from degrees Celsius(C) to Kelvins(K).

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^)+(0.0707P)^2^+0.0992P] 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^)+(0.0707P)^2^+0.0992P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010722