Synthesis of Methyl 1-Hydroxy-6-oxo-2-cyclohexenecarboxylate, a Component of Salicortin and Tremulacin, and the Monomer of Idesolide
Amie M. Richardson; Chun-Hsing Chen; Barry B. Snider; Journal of Organic Chemistry 72 (2007) 8099–8102; doi:10.1021/jo701512w

data_4023029
_publ_section_title
;
 Synthesis of Methyl 1-Hydroxy-6-oxo-2-cyclohexenecarboxylate,
 a Component of Salicortin and Tremulacin,
 and the Monomer of Idesolide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8099
_journal_page_last               8102
_journal_paper_doi               10.1021/jo701512w
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C8 H10 O4'
_chemical_formula_sum            'C8 H10 O4'
_chemical_formula_weight         170.16
_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
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_audit_creation_date             07-01-25
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_cell_angle_gamma                90
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_cell_measurement_temperature    120
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_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker KappaCCD ApexII'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6269
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         30.151
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       'prism fragment'
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_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.11P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1025
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1025
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
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_reflns_limit_k_min              0
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_reflns_limit_l_min              0
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_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            jo701512w-File001.cif
_cod_data_source_block           ar_1_143_2_cif
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4023029