(±)-3-Formyl-1-methyl-2-(2-phenylethyl)cyclohex-2-enecarboxylic Acid: an Investigation of Disorder
Ghosh, S.; Mostafa, G.; Mukherjee, M.; Pal, S.; Mukherjee, A. K.; Acta Crystallographica Section C 52 (1996) 2507–2510; doi:10.1107/S0108270196005586

data_2005531
_publ_section_title
;
 (+-)-3-Formyl-1-methyl-2-(2-phenylethyl)cyclohex-2-enecarboxylic Acid:
 an Investigation of Disorder
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2507
_journal_page_last               2510
_journal_paper_doi               10.1107/S0108270196005586
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C17 H20 O3'
_chemical_formula_moiety         'C17 H20 O3'
_chemical_formula_structural     'C17 H20 O3'
_chemical_formula_sum            'C17 H20 O3'
_chemical_formula_weight         272.32
_chemical_name_systematic
;
 (+-)-3-formyl-1-methyl-2-(2-phenylethyl)Cyclohex-2-enecarboxylic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(1)
_cell_angle_beta                 108.39(2)
_cell_angle_gamma                90.00(1)
_cell_formula_units_Z            4
_cell_length_a                   10.598(2)
_cell_length_b                   9.184(2)
_cell_length_c                   16.683(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      30
_cell_volume                     1540.9(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN88 (Debaerdemaeker et al., 1988)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1524
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.64
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_meas      1.16
_exptl_crystal_density_method    'flotation in ?'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.197
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         787
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.190
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_obs          0.1052
_refine_ls_shift/esd_max         0.153
_refine_ls_shift/esd_mean        0.336
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2634P)^2^+0.68P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4178
_refine_ls_wR_factor_obs         0.2897
_reflns_number_observed          787
_reflns_number_total             1390
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            li1144.cif
_cod_data_source_block           subscyclo
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.2634P)^2^+0.68P] 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^)+(0.2634P)^2^+0.68P] 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        1540.9(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2005531