Cyclohexanone-2,4,4,6-tetramethyl Ester
Hughes, Andrew B.; Mackay, Maureen F.; Acta Crystallographica Section C 54 (1998) 380–382; doi:10.1107/S0108270197014984

data_2007117
_publ_section_title
;
 Cyclohexanone-2,4,4,6-tetramethyl Ester
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              380
_journal_page_last               382
_journal_paper_doi               10.1107/S0108270197014984
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C14 H18 O9'
_chemical_formula_sum            'C14 H18 O9'
_chemical_formula_weight         330.3
_chemical_melting_point          394.5(15)
_chemical_name_systematic
;
Cyclohexanone-2,4,4,6-tetramethylester
;
_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 (Sheldrick,1993)'
_cell_angle_alpha                90.56(2)
_cell_angle_beta                 94.84(3)
_cell_angle_gamma                116.49(2)
_cell_formula_units_Z            2
_cell_length_a                   9.906(3)
_cell_length_b                   10.635(3)
_cell_length_c                   8.1260(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.8
_cell_measurement_theta_min      19.1
_cell_volume                     762.4(4)
_computing_cell_refinement       'AFC Software'
_computing_data_collection       'AFC Software (Rigaku Corporation, 1974)'
_computing_data_reduction        'AFC Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku-AFC diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.008
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2773
_diffrn_reflns_theta_max         65.0
_diffrn_reflns_theta_min         4.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   'Gaussian (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.275
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.4613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.124
_refine_ls_wR_factor_obs         .121
_reflns_number_observed          2355
_reflns_number_total             2571
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            oa1039.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '393-396' was changed to '394.5(15)'
- 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 '393-396' was changed to '394.5(15)'
- 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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.4613P] 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^)+(0.0596P)^2^+0.4613P] 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        762.4(3)
_cod_original_formula_sum        'C14 H18 O9 '
_cod_database_code               2007117