<i>cis</i>-2-Oxo-1,3-cyclohexanedipropionic Acid: Structure and Hydrogen-Bonding Pattern of a δ-Keto 1,9-Diacid
Lalancette, R. A.; Thompson, H. W.; Coté, M. L.; Acta Crystallographica Section C 51 (1995) 2617–2619; doi:10.1107/S0108270195008493

data_2004207
_publ_section_title
;
 <i>cis</i>-2-Oxo-1,3-cyclohexanedipropionic Acid: Structure and
 Hydrogen-Bonding Pattern of a \d-Keto 1,9-Diacid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2617
_journal_page_last               2619
_journal_paper_doi               10.1107/S0108270195008493
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H18 O5'
_chemical_formula_sum            'C12 H18 O5'
_chemical_formula_weight         242.3
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.663(1)
_cell_length_b                   13.275(2)
_cell_length_c                   20.551(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      5.5
_cell_volume                     1272.1(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1745
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.86
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   'Face-indexed numerical'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      1.256(6)
_exptl_crystal_density_method    'floatation in cyclohexane/CCl~4~'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       '\c = 0.0025(6)'
_refine_ls_extinction_method     'F^*^ = F/[1.0 + 0.002\cF^2^/sin(2\q)]^1/4^'
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment
;
All non-carboxyl H atoms were placed in calculated positions and
allowed to refine as riding models.  The positional parameters of
the carboxyl H atom [H(3)] were refined, but its temperature factor
was held constant.
;
_refine_ls_number_parameters     88
_refine_ls_number_reflns         606
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.170
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          606
_reflns_number_total             1489
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            bk1105.cif
_cod_data_source_block           lalancette
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        1272.2(4)
_cod_database_code               2004207