2-Hydroxy-5,5-dimethylcyclohex-2-en-1-one
Ülkü, Dinçer; Tahir, M. Nawaz; Tanyeli, Cihangir; Demir, Ayhan S.; Dikici, Emre; Acta Crystallographica Section C 53 (1997) 1998–1999; doi:10.1107/S0108270197012079

data_2006750
_publ_section_title
;
 2-Hydroxy-5,5-dimethylcyclohex-2-en-1-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1998
_journal_page_last               1999
_journal_paper_doi               10.1107/S0108270197012079
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C8 H12 O2'
_chemical_formula_sum            'C8 H12 O2'
_chemical_formula_weight         140.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 104.556(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.640(2)
_cell_length_b                   5.987(2)
_cell_length_c                   12.726(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18.31
_cell_measurement_theta_min      10.28
_cell_volume                     784.6(4)
_computing_data_collection       'CAD4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN, PLATON (Spek, 1990)'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIR MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1519
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        'not corrected'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.1865
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.85
_refine_ls_number_parameters     94
_refine_ls_number_reflns         943
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sF^2^ + (0.02F)^2^ + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .054
_reflns_number_observed          943
_reflns_number_total             1448
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            ab1495.cif
_cod_data_source_block           METUCH3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 'w = 1/[\sF^2^ + (0.02F)^2^ +
1.0]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 1/[\sF^2^ +
(0.02F)^2^ + 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        784.7(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006750