data_2007117
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  380
_journal_page_last  382
_publ_section_title
;
Cyclohexanone-2,4,4,6-tetramethyl Ester
;
loop_
_publ_author_name
  'Hughes, Andrew B.'
  'Mackay, Maureen F.'
_chemical_formula_moiety  'C14 H18 O9'
_chemical_formula_sum  'C14 H18 O9 '
_chemical_formula_weight  330.3
_chemical_melting_point  '393-396'
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.906(3)
_cell_length_b  10.635(3)
_cell_length_c  8.1260(10)
_cell_angle_alpha  90.56(2)
_cell_angle_beta  94.84(3)
_cell_angle_gamma  116.49(2)
_cell_volume  762.4(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.439
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .044
_refine_ls_wR_factor_obs  .121
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .6799(2)  .1062(2)  .6707(2)  .0323(4) Uani d . 1 . C
  C2  .8250(2)  .2210(2)  .6205(2)  .0327(4) Uani d . 1 . C
  C3  .8696(2)  .3620(2)  .7124(2)  .0329(4) Uani d . 1 . C
  C4  .7318(2)  .3908(2)  .7216(2)  .0308(4) Uani d . 1 . C
  C5  .6141(2)  .2765(2)  .8181(2)  .0355(4) Uani d . 1 . C
  C6  .5828(2)  .1303(2)  .7574(2)  .0314(4) Uani d . 1 . C
  C7  .9538(2)  .1812(2)  .6501(2)  .0352(5) Uani d . 1 . C
  C8 1.1635(3)  .1769(3)  .5366(4)  .0691(8) Uani d . 1 . C
  H8\a 1.2403  .2474  .6122  .123(4) Uiso calc R 1 . H
  H8\b 1.2014  .1814  .4307  .123(4) Uiso calc R 1 . H
  H8\g 1.1370  .0856  .5783  .123(4) Uiso calc R 1 . H
  C9  .6577(2)  .3925(2)  .5487(2)  .0319(4) Uani d . 1 . C
  C10  .7014(3)  .4714(3)  .2805(3)  .0563(6) Uani d . 1 . C
  H10\a  .6563  .3782  .2293  .123(4) Uiso calc R 1 . H
  H10\b  .7826  .5327  .2198  .123(4) Uiso calc R 1 . H
  H10\g  .6263  .5052  .2808  .123(4) Uiso calc R 1 . H
  C11  .7857(2)  .5346(2)  .8123(2)  .0365(5) Uani d . 1 . C
  C12  .7115(3)  .7063(3)  .8964(4)  .0690(8) Uani d . 1 . C
  H12\a  .6614  .6898  .9958  .123(4) Uiso calc R 1 . H
  H12\b  .6776  .7603  .8254  .123(4) Uiso calc R 1 . H
  H12\g  .8191  .7572  .9238  .123(4) Uiso calc R 1 . H
  C13  .4394(2)  .0109(2)  .7867(2)  .0344(4) Uani d . 1 . C
  C14  .1985(2)  -.0652(3)  .8858(3)  .0551(6) Uani d . 1 . C
  H14\a  .1406  -.0269  .9381  .123(4) Uiso calc R 1 . H
  H14\b  .2102  -.1331  .9545  .123(4) Uiso calc R 1 . H
  H14\g  .1466  -.1098  .7805  .123(4) Uiso calc R 1 . H
  O1  .6568(2)  -.02029(14)  .6101(2)  .0468(4) Uani d . 1 . O
  H1  .5725  -.0796  .6290  .123(4) Uiso calc R 1 . H
  O2  .9869(2)  .1414(2)  .7772(2)  .0662(5) Uani d . 1 . O
  O3 1.0296(2)  .2016(2)  .5190(2)  .0495(4) Uani d . 1 . O
  O4  .5251(2)  .3312(2)  .5061(2)  .0534(4) Uani d . 1 . O
  O5  .76005(15)  .46858(15)  .4488(2)  .0438(4) Uani d . 1 . O
  O6  .9097(2)  .6031(2)  .8778(3)  .0819(7) Uani d . 1 . O
  O7  .6756(2)  .5725(2)  .8120(2)  .0605(5) Uani d . 1 . O
  O8  .4056(2)  -.11163(14)  .7458(2)  .0486(4) Uani d . 1 . O
  O9  .34720(15)  .04744(15)  .8620(2)  .0436(4) Uani d . 1 . O
  H2  .811(2)  .231(2)  .500(3)  .037(5) Uiso d . 1 . H
  H3\a  .907(3)  .361(2)  .820(3)  .042(6) Uiso d . 1 . H
  H3\b  .945(3)  .437(2)  .655(3)  .038(5) Uiso d . 1 . H
  H5\a  .657(3)  .294(2)  .938(3)  .048(6) Uiso d . 1 . H
  H5\b  .519(3)  .286(2)  .800(3)  .048(6) Uiso d . 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1  .0262(9)  .0324(9)  .0365(9)  .0128(8)  -.0039(7)  -.0061(7)
  C2  .0251(9)  .0396(10)  .0335(10)  .0153(8)  -.0003(7)  -.0048(8)
  C3  .0226(9)  .0368(10)  .0368(10)  .0120(8)  -.0020(8)  -.0038(8)
  C4  .0251(9)  .0300(9)  .0355(10)  .0112(7)  .0008(7)  -.0044(7)
  C5  .0328(10)  .0361(10)  .0367(10)  .0140(8)  .0073(8)  -.0034(8)
  C6  .0267(9)  .0322(9)  .0336(9)  .0122(8)  .0004(7)  -.0016(7)
  C7  .0276(9)  .0372(10)  .0411(11)  .0152(8)  .0020(8)  -.0067(8)
  C8  .0462(14)  .075(2)  .107(2)  .0412(13)  .0322(14)  .014(2)
  C9  .0235(9)  .0297(9)  .0400(10)  .0104(7)  .0001(7)  -.0041(7)
  C10  .0524(14)  .0641(15)  .0396(12)  .0164(12)  -.0056(10)  .0098(10)
  C11  .0322(10)  .0354(10)  .0384(10)  .0134(8)  -.0032(8)  -.0047(8)
  C12  .081(2)  .0526(14)  .082(2)  .0423(14)  -.0124(15)  -.0303(13)
  C13  .0290(9)  .0371(10)  .0352(10)  .0138(8)  -.0005(8)  .0021(8)
  C14  .0305(11)  .0617(14)  .0608(14)  .0079(10)  .0146(10)  .0127(11)
  O1  .0373(8)  .0353(7)  .0677(10)  .0171(6)  .0023(7)  -.0140(7)
  O2  .0607(11)  .116(2)  .0490(9)  .0633(11)  .0067(8)  .0127(9)
  O3  .0430(8)  .0575(9)  .0609(9)  .0309(7)  .0228(7)  .0109(7)
  O4  .0258(8)  .0662(10)  .0539(9)  .0097(7)  -.0059(6)  .0047(7)
  O5  .0310(7)  .0499(8)  .0394(8)  .0089(6)  -.0014(6)  .0058(6)
  O6  .0488(11)  .0623(11)  .126(2)  .0256(9)  -.0327(11)  -.0508(12)
  O7  .0481(9)  .0503(9)  .0872(12)  .0303(8)  -.0161(8)  -.0328(9)
  O8  .0377(8)  .0332(8)  .0679(10)  .0098(6)  .0052(7)  -.0002(7)
  O9  .0308(7)  .0444(8)  .0497(8)  .0102(6)  .0129(6)  .0017(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 O1 . 1.340(2) yes
  C1 C6 . 1.349(3) yes
  C1 C2 . 1.506(3) yes
  C2 C7 . 1.515(3) yes
  C2 C3 . 1.527(3) yes
  C3 C4 . 1.534(2) yes
  C4 C11 . 1.533(2) yes
  C4 C9 . 1.533(3) yes
  C4 C5 . 1.537(3) yes
  C5 C6 . 1.511(3) yes
  C6 C13 . 1.463(3) yes
  C7 O2 . 1.195(3) yes
  C7 O3 . 1.319(2) yes
  C8 O3 . 1.459(3) yes
  C9 O4 . 1.194(2) yes
  C9 O5 . 1.327(2) yes
  C10 O5 . 1.446(3) yes
  C11 O6 . 1.186(3) yes
  C11 O7 . 1.321(2) yes
  C12 O7 . 1.452(3) yes
  C13 O8 . 1.226(2) yes
  C13 O9 . 1.329(2) yes
  C14 O9 . 1.457(2) yes