#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004065
loop_
_publ_author_name
'Baughman, R. G.'
'Sands, R. D.'
_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       θ/2θ
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) 1.2896(9) .1256(3) .4634(3) .050(1)
O(2) 1.0509(8) .0422(3) .4017(3) .046(1)
O(3) 1.1147(7) .2550(2) .3399(2) .036(1)
O(4) .6120(9) .0791(3) .2688(3) .056(2)
O(5) .9326(9) .0287(3) .2126(3) .051(1)
O(6) .8296(8) .3101(3) .1999(3) .049(1)
O(7) .4380(8) .2893(3) .2101(2) .041(1)
O(8) .6506(9) .3706(3) .3649(3) .054(2)
O(9) .7591(10) .3502(3) .5703(3) .078(2)
O(10) .3875(9) .3559(3) .5166(3) .058(2)
C(1) .8968(11) .1634(3) .4109(3) .032(2)
C(2) .9231(11) .2026(3) .3296(3) .027(2)
C(3) .6858(11) .2458(3) .3144(3) .030(2)
C(4) .6598(11) .3045(4) .3778(4) .032(2)
C(5) .6465(12) .2705(3) .4597(3) .034(2)
C(6) .8729(11) .2221(4) .4765(3) .035(2)
C(7) 1.1039(14) .1111(4) .4300(4) .036(2)
C(8) 1.2404(14) -.0126(4) .4070(5) .066(3)
C(9) .9848(12) .1484(3) .2635(4) .032(2)
C(10) .8165(14) .0827(4) .2509(4) .039(2)
C(11) .7970(15) -.0379(4) .1907(5) .072(3)
C(12) .6678(12) .2850(4) .2354(4) .032(2)
C(13) .3833(13) .3269(4) .1374(4) .059(2)
C(14) .6117(14) .3298(4) .5214(4) .043(2)
C(15) .3285(15) .4159(4) .5700(5) .073(3)
H(3A) 1.1899(7) .2585(2) .2974(2) .080
H(1A) .7522(11) .1341(3) .4083(3) .080
H(3B) .5548(11) .2111(3) .3173(3) .080
H(5A) .5095(12) .2378(3) .4596(3) .080
H(6A) .8610(11) .1973(4) .5263(3) .080
H(6B) 1.0128(11) .2535(4) .4790(3) .080
H(8A) 1.1833(14) -.0592(4) .3853(5) .080
H(8B) 1.3744(14) .0046(4) .3780(5) .080
H(8C) 1.2898(14) -.0197(4) .4611(5) .080
H(9A) 1.1436(12) .1292(3) .2743(4) .080
H(9B) .9885(12) .1762(3) .2153(4) .080
H(11A) .8984(15) -.0722(4) .1638(5) .080
H(11B) .7397(15) -.0614(4) .2372(5) .080
H(11C) .6629(15) -.0242(4) .1566(5) .080
H(13A) .2130(13) .3258(4) .1266(4) .080
H(13B) .4366(13) .3780(4) .1411(4) .080
H(13C) .4636(13) .3022(4) .0957(4) .080
H(15A) .1634(15) .4300(4) .5612(5) .080
H(15B) .3534(15) .3992(4) .6234(5) .080
H(15C) .4296(15) .4584(4) .5608(5) .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(7) O(2) C(8) 116.5(5) yes
C(10) O(5) C(11) 117.2(6) yes
C(12) O(7) C(13) 118.4(5) yes
C(14) O(10) C(15) 116.9(6) yes
C(7) C(1) C(6) 110.4(5) yes
C(7) C(1) C(2) 111.8(5) yes
C(6) C(1) C(2) 110.6(5) yes
O(3) C(2) C(9) 108.5(5) yes
O(3) C(2) C(3) 109.0(5) yes
C(9) C(2) C(3) 114.0(5) yes
O(3) C(2) C(1) 106.1(5) yes
C(9) C(2) C(1) 113.6(5) yes
C(3) C(2) C(1) 105.3(5) yes
C(4) C(3) C(12) 108.1(5) yes
C(4) C(3) C(2) 109.2(5) yes
C(12) C(3) C(2) 114.0(5) yes
O(8) C(4) C(3) 123.5(6) yes
O(8) C(4) C(5) 123.8(6) yes
C(3) C(4) C(5) 112.8(5) yes
C(14) C(5) C(4) 111.8(5) yes
C(14) C(5) C(6) 112.8(6) yes
C(4) C(5) C(6) 108.9(5) yes
C(1) C(6) C(5) 109.7(5) yes
O(1) C(7) O(2) 122.9(7) yes
O(1) C(7) C(1) 127.8(6) yes
O(2) C(7) C(1) 109.3(6) yes
C(10) C(9) C(2) 116.0(6) yes
O(4) C(10) O(5) 124.6(7) yes
O(4) C(10) C(9) 126.8(7) yes
O(5) C(10) C(9) 108.5(6) yes
O(6) C(12) O(7) 123.2(6) yes
O(6) C(12) C(3) 126.7(6) yes
O(7) C(12) C(3) 110.1(6) yes
O(9) C(14) O(10) 123.4(7) yes
O(9) C(14) C(5) 126.3(7) yes
O(10) C(14) C(5) 110.2(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(7) 1.189(8) yes
O(2) C(7) 1.347(7) yes
O(2) C(8) 1.437(7) yes
O(3) C(2) 1.423(6) yes
O(4) C(10) 1.190(8) yes
O(5) C(10) 1.342(8) yes
O(5) C(11) 1.448(7) yes
O(6) C(12) 1.190(7) yes
O(7) C(12) 1.336(7) yes
O(7) C(13) 1.432(7) yes
O(8) C(4) 1.198(7) yes
O(9) C(14) 1.203(8) yes
O(10) C(14) 1.331(8) yes
O(10) C(15) 1.449(8) yes
C(1) C(7) 1.507(9) yes
C(1) C(6) 1.538(8) yes
C(1) C(2) 1.564(8) yes
C(2) C(9) 1.531(8) yes
C(2) C(3) 1.543(8) yes
C(3) C(4) 1.513(8) yes
C(3) C(12) 1.516(8) yes
C(4) C(5) 1.525(8) yes
C(5) C(14) 1.508(9) yes
C(5) C(6) 1.545(8) yes
C(9) C(10) 1.508(9) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O(1) C(7) C(1) C(2) 89.4(9) yes
O(1) C(7) C(1) C(6) -34.3(10) yes
O(3) C(2) C(3) C(4) -51.3(6) yes
O(3) C(2) C(1) C(6) 52.3(6) yes
O(4) C(10) C(9) C(2) 23.6(11) yes
O(6) C(12) C(3) C(4) 90.8(9) yes
O(8) C(4) C(5) C(6) -123.3(7) yes
O(8) C(4) C(3) C(2) 118.1(7) yes
O(9) C(14) C(5) C(4) -108.5(8) yes
C(10) C(9) C(2) C(3) -65.7(7) yes
