4-[Hydroxy(phenyl)methylene]-5-oxo-3-phenyl-2-cyclohexenecarboxylic Acid
Mrvoš-Sermek, Draginja; Tralić-Kulenović, Vesna; Lazarević, Zvjezdana; Acta Crystallographica Section C 53 (1997) 1709–1711; doi:10.1107/S0108270197005465

data_2006629
_publ_section_title
;
 4-[Hydroxy(phenyl)methylene]-5-oxo-3-phenyl-2-cyclohexenecarboxylic
 Acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1709
_journal_page_last               1711
_journal_paper_doi               10.1107/S0108270197005465
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H16 O4'
_chemical_formula_structural     'C20 H16 O4'
_chemical_formula_sum            'C20 H16 O4'
_chemical_formula_weight         320.33
_chemical_melting_point          422.5(5)
_chemical_name_common            'cyclohexene-keto acid'
_chemical_name_systematic
;
4-(1-Hydroxy-1-phenylmethylene)-3-oxo-5-phenyl-5-cyclohexene carboxylic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                66.16(2)
_cell_angle_beta                 89.20(4)
_cell_angle_gamma                84.92(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4740(10)
_cell_length_b                   11.3930(10)
_cell_length_c                   11.862(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      8.8
_cell_volume                     796.9(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       'Philips PW1100 diffractometer updated by Stoe'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4522
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.925
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_obs          .0479
_refine_ls_shift/esd_max         0.055
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1434
_refine_ls_wR_factor_obs         .0997
_reflns_number_observed          1700
_reflns_number_total             4522
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1478.cif
_cod_data_source_block           cis1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_chemical_melting_point' value '422-423' was changed to '422.5(5)' -
the average value was taken and precision was estimated.

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 '422-423' was changed to '422.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0700P)^2^] 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^)+(0.0700P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        796.9(2)
_cod_database_code               2006629