Methyl 1-Hydroxy-2,4,6-trimethoxycarbonyl-3-oxo-1-cyclohexaneacetate
Baughman, R. G.; Sands, R. D.; Acta Crystallographica Section C 51 (1995) 2068–2071; doi:10.1107/S0108270195003532

data_2004065
_publ_section_title
;
 Methyl 1-Hydroxy-2,4,6-trimethoxycarbonyl-3-oxo-1-cyclohexaneacetate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2068
_journal_page_last               2071
_journal_paper_doi               10.1107/S0108270195003532
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C15 H20 O10'
_chemical_formula_sum            'C15 H20 O10'
_chemical_formula_weight         360.31
_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_type_scat_source           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90
_cell_angle_beta                 92.10(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.564(2)
_cell_length_b                   17.816(11)
_cell_length_c                   17.028(9)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    288
_cell_measurement_theta_max      7.8
_cell_measurement_theta_min      3.8
_cell_volume                     1686.8(15)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2498
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.027
_refine_ls_hydrogen_treatment    'H atoms refined as riding model'
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1059
_refine_ls_R_factor_obs          0.071
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.0604P)^2^ + 0.12P]
where P = [max(F~o~^2^,0) + 2F~o~^2^]/3
;
_refine_ls_wR_factor_obs         0.127
_reflns_number_observed          1059
_reflns_number_total             2206
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            sz1017.cif
_cod_data_source_block           sz1017a
_cod_original_cell_volume        1687(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004065