Stereochemistry of the Carroll rearrangement: structure of (+)-(2<i>R</i>)-2-[(1<i>R</i>,5<i>R</i>)-5-methyl-2-oxocyclopentyl]propionic acid, C~9~H~14~O~3~
Ouvrard, N.; Baldy, A.; Rodriguez, J.; Santelli, M.; Feneau-Dupont, J.; Declercq, J.-P.; Acta Crystallographica Section C 50 (1994) 624–625; doi:10.1107/S0108270193010297

data_2009650
_publ_section_title
;
 Stereochemistry of the Carroll rearrangement: structure of
 (+)-(2<i>R</i>)-2-[(1<i>R</i>,5<i>R</i>)-5-methyl-2-oxocyclopentyl]propionic
 acid, C~9~H~14~O~3~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              624
_journal_page_last               625
_journal_paper_doi               10.1107/S0108270193010297
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H14 O3'
_chemical_formula_weight         170.2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.3350(10)
_cell_length_b                   9.2770(10)
_cell_length_c                   13.211(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    291
_cell_measurement_theta_max      34.5
_cell_measurement_theta_min      20.5
_cell_volume                     899.0(2)
_diffrn_measurement_device
' Huber four-circle diffractometer and Rigatu rotating anode'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4504
_diffrn_reflns_theta_max         68
_diffrn_standards_decay_%        'no significant deviation'
_diffrn_standards_interval_count 50
_diffrn_standards_number         '1 (\=138)'
_exptl_absorpt_coefficient_mu    0.78
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.44
_refine_ls_goodness_of_fit_obs   0.4
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1597
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/(\s^2^ + 0.063F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1597
_reflns_number_total             1613
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            pa1054.cif
_cod_data_source_block           pa1054_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^ + 0.063F^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^ +
0.063F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        898.9(2)
_cod_database_code               2009650