Di-<i>tert</i>-butyl 4-oxocyclohexane-1,1-dicarboxylate
Thalji, Reema K.; McLaughlin, Mark L.; Watkins, Steven F.; Fronczek, Frank R.; Acta Crystallographica Section E 62 (2006) o2584–o2585; doi:10.1107/S1600536806019908

data_2209510
_publ_section_title
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 Di-<i>tert</i>-butyl 4-oxocyclohexane-1,1-dicarboxylate
;
_journal_coeditor_code           HB2071
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2584
_journal_page_last               o2585
_journal_paper_doi               10.1107/S1600536806019908
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H26 O5'
_chemical_formula_moiety         'C16 H26 O5'
_chemical_formula_sum            'C16 H26 O5'
_chemical_formula_weight         298.37
_chemical_name_systematic
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Di-tert-butyl 4-oxocyclohexane-1,1-dicarboxylate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 99.096(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3412(3)
_cell_length_b                   16.186(2)
_cell_length_c                   17.211(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    190
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      9.2
_cell_volume                     1744.3(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Enraf--Nonius CAD-4 (with an Oxford Cryosystems Cryostream cooler)'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6463
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.139
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.2515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.121
_refine_ls_wR_factor_ref         0.150
_reflns_number_gt                2173
_reflns_number_total             4198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2071.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209510
_cod_database_fobs_code          2209510