(±)-3-Oxo-<i>trans</i>-2-phenylcyclohexaneacetic Acid: Structure and Hydrogen-Bonding Pattern of a Partially Hydrated δ-Keto Acid
Coté, M. L.; Lalancette, R. A.; Long, D. J.; Thompson, H. W.; Acta Crystallographica Section C 51 (1995) 2615–2617; doi:10.1107/S0108270195008213

data_2004208
_publ_section_title
;
 (+-)-3-Oxo-<i>trans</i>-2-phenylcyclohexaneacetic Acid: Structure and
 Hydrogen-Bonding Pattern of a Partially Hydrated \d-Keto Acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2615
_journal_page_last               2617
_journal_paper_doi               10.1107/S0108270195008213
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H16 O4'
_chemical_formula_sum            'C14 H16.5 O3.25'
_chemical_formula_weight         236.8
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.634(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.7473(6)
_cell_length_b                   6.8421(8)
_cell_length_c                   32.155(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      5.3
_cell_volume                     1264.4(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 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
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5385
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1.27
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  N/A
_exptl_absorpt_correction_T_min  N/A
_exptl_absorpt_correction_type   '16 \y scans'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      1.24(1)
_exptl_crystal_density_method    'flotation in cyclohexane/CCl~4~'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       '\c = 0.0023(7)'
_refine_ls_extinction_method
;
F^*^ = F/[1.0 + 0.002\cF^2^/sin(2\q)]^1/4^
;
_refine_ls_goodness_of_fit_obs   1.32
_refine_ls_hydrogen_treatment
;
All non-carboxyl H atoms were placed in calculated positions and
allowed to refine as riding models.  The carboxyl H atom was refined
isotropically.
;
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1274
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'based on measured e.s.d.'s'
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          1275
_reflns_number_total             3678
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            bk1110.cif
_cod_data_source_block           cote
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004208