#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100797.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100797
loop_
_publ_author_name
'Daut-Ozdemir, Ayse'
'Annac, Olcay'
'Borrmann, Horst'
'Somer, Mehmet'
_publ_section_title
;
Crystal structure of cis-5-methoxy-2,2-dimethoxycarbonyl-5-methyl-
3-(2',6',6'-trimethyl-1'-cyclohexen-1'-yl)tetrahydrofuran, C₁₉H₃₀O₆
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              609
_journal_page_last               611
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C19 H30 O6'
_chemical_formula_structural     'C19 H30 O6'
_chemical_formula_sum            'C19 H30 O6'
_chemical_formula_weight         354.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.330(8)
_cell_angle_beta                 79.529(10)
_cell_angle_gamma                81.508(10)
_cell_formula_units_Z            4
_cell_length_a                   7.8976(12)
_cell_length_b                   14.5173(21)
_cell_length_c                   18.993(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1968.6(5)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.196
_cod_database_code               8100797
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0998(2) 0.22931(11) 0.08781(9) 0.0462(4) Uani 1 2 i d . . .
O2 O -0.1826(2) 0.28565(14) 0.12385(10) 0.0602(5) Uani 1 2 i d . . .
O3 O -0.1622(2) 0.03272(16) 0.16391(12) 0.0678(5) Uani 1 2 i d . . .
O4 O -0.0509(2) 0.11261(17) 0.04177(11) 0.0685(6) Uani 1 2 i d . . .
O5 O 0.3752(2) 0.10731(15) 0.06570(12) 0.0685(6) Uani 1 2 i d . . .
O6 O 0.2494(2) -0.02800(13) 0.15077(10) 0.0575(5) Uani 1 2 i d . . .
C1 C 0.0913(3) 0.12622(16) 0.13574(13) 0.0403(5) Uani 1 2 i d . . .
C2 C 0.0576(3) 0.12115(17) 0.22104(12) 0.0416(5) Uani 1 2 i d . . .
H2 H -0.0498 0.0886 0.2448 0.050 Uiso 1 2 i calc R . .
C3 C 0.0164(3) 0.23242(18) 0.21134(14) 0.0510(6) Uani 1 2 i d . . .
H31 H -0.0886 0.2411 0.2445 0.061 Uiso 1 2 i calc R . .
H32 H 0.1104 0.2566 0.2241 0.061 Uiso 1 2 i calc R . .
C4 C -0.0062(3) 0.28822(18) 0.12763(14) 0.0485(6) Uani 1 2 i d . . .
C5 C 0.0551(4) 0.3923(2) 0.09096(18) 0.0670(8) Uani 1 2 i d . . .
H51 H 0.1734 0.3894 0.0980 0.080 Uiso 1 2 i calc R . .
H52 H -0.0152 0.4352 0.1147 0.080 Uiso 1 2 i calc R . .
H53 H 0.0461 0.4184 0.0369 0.080 Uiso 1 2 i calc R . .
C6 C -0.2378(4) 0.3329(3) 0.04992(19) 0.0821(10) Uani 1 2 i d . . .
H61 H -0.2450 0.4043 0.0353 0.099 Uiso 1 2 i calc R . .
H62 H -0.3494 0.3127 0.0517 0.099 Uiso 1 2 i calc R . .
H63 H -0.1564 0.3136 0.0129 0.099 Uiso 1 2 i calc R . .
C7 C -0.0578(3) 0.08437(19) 0.11758(15) 0.0487(6) Uani 1 2 i d . . .
C8 C -0.1859(4) 0.0809(3) 0.0156(2) 0.0980(12) Uani 1 2 i d . . .
H81 H -0.2959 0.1113 0.0303 0.118 Uiso 1 2 i calc R . .
H82 H -0.1862 0.0093 0.0386 0.118 Uiso 1 2 i calc R . .
H83 H -0.1647 0.1013 -0.0395 0.118 Uiso 1 2 i calc R . .
C9 C 0.2577(3) 0.06964(18) 0.11261(14) 0.0464(6) Uani 1 2 i d . . .
C10 C 0.4052(4) -0.0917(2) 0.1414(2) 0.0776(9) Uani 1 2 i d . . .
H101 H 0.4957 -0.0771 0.1622 0.093 Uiso 1 2 i calc R . .
H102 H 0.4403 -0.0793 0.0877 0.093 Uiso 1 2 i calc R . .
H103 H 0.3826 -0.1607 0.1683 0.093 Uiso 1 2 i calc R . .
C11 C 0.1928(3) 0.06506(17) 0.27465(13) 0.0436(6) Uani 1 2 i d . A .
C12 C 0.3537(3) 0.09153(19) 0.26247(14) 0.0495(6) Uani 1 2 i d . A .
C13 C 0.4847(4) 0.0342(2) 0.31652(18) 0.0691(8) Uani 1 2 i d D . .
H13A H 0.5651 0.0009 0.2870 0.083 Uiso 0.47 2 i d PR A .
H13B H 0.5618 0.0806 0.3162 0.083 Uiso 0.47 2 i d PR . .
H13C H 0.5941 0.0287 0.2849 0.083 Uiso 0.53 2 i d PR . .
H13D H 0.5113 0.0800 0.3383 0.083 Uiso 0.53 2 i d PR . .
C14B C 0.4014(13) -0.0243(7) 0.3976(4) 0.086(3) Uani 0.47 2 i d PDU A 1
H14C H 0.4882 -0.0669 0.4287 0.103 Uiso 0.47 2 i calc PR A 1
H14D H 0.3412 0.0210 0.4222 0.103 Uiso 0.47 2 i calc PR A 1
C15B C 0.2761(14) -0.0867(7) 0.3886(7) 0.083(3) Uani 0.47 2 i d PDU A 1
H15C H 0.2324 -0.1334 0.4389 0.100 Uiso 0.47 2 i calc PR A 1
H15D H 0.3358 -0.1253 0.3582 0.100 Uiso 0.47 2 i calc PR A 1
C14A C 0.4288(9) -0.0684(5) 0.3711(4) 0.076(2) Uani 0.53 2 i d PDU A 2
H14A H 0.4321 -0.1118 0.3427 0.091 Uiso 0.53 2 i calc PR A 2
H14B H 0.5063 -0.0992 0.4097 0.091 Uiso 0.53 2 i calc PR A 2
C15A C 0.2472(10) -0.0540(8) 0.4094(5) 0.070(3) Uani 0.53 2 i d PDU A 2
H15A H 0.2413 -0.0042 0.4324 0.084 Uiso 0.53 2 i calc PR A 2
H15B H 0.2145 -0.1166 0.4499 0.084 Uiso 0.53 2 i calc PR A 2
C16 C 0.1220(4) -0.0193(2) 0.34843(14) 0.0560(7) Uani 1 2 i d D . .
C17 C 0.4283(4) 0.1793(2) 0.19594(17) 0.0654(8) Uani 1 2 i d . . .
H171 H 0.5364 0.1571 0.1725 0.079 Uiso 1 2 i calc R A .
H172 H 0.4468 0.2295 0.2144 0.079 Uiso 1 2 i calc R . .
H173 H 0.3493 0.2071 0.1586 0.079 Uiso 1 2 i calc R . .
C18 C 0.0527(5) -0.0992(2) 0.33065(19) 0.0827(10) Uani 1 2 i d . A .
H181 H 0.1455 -0.1317 0.3061 0.099 Uiso 1 2 i calc R . .
H182 H -0.0337 -0.0685 0.2970 0.099 Uiso 1 2 i calc R . .
H183 H 0.0024 -0.1478 0.3777 0.099 Uiso 1 2 i calc R . .
C19 C -0.0280(5) 0.0246(3) 0.39281(17) 0.0844(10) Uani 1 2 i d . A .
H191 H 0.0100 0.0778 0.4027 0.101 Uiso 1 2 i calc R . .
H192 H -0.0663 -0.0268 0.4408 0.101 Uiso 1 2 i calc R . .
H193 H -0.1218 0.0504 0.3627 0.101 Uiso 1 2 i calc R . .
O7 O 0.5028(2) 0.64896(12) 0.19916(9) 0.0513(4) Uani 1 2 i d . . .
O8 O 0.7886(2) 0.60401(15) 0.15903(11) 0.0692(6) Uani 1 2 i d . . .
O9 O 0.7459(2) 0.56652(14) 0.35018(11) 0.0645(5) Uani 1 2 i d . . .
O10 O 0.6426(2) 0.72220(13) 0.28369(12) 0.0643(5) Uani 1 2 i d . . .
O11 O 0.2177(2) 0.68141(14) 0.29006(11) 0.0654(5) Uani 1 2 i d . . .
O12 O 0.3320(2) 0.58173(14) 0.39635(10) 0.0571(5) Uani 1 2 i d . . .
C20 C 0.5011(3) 0.59309(17) 0.27942(13) 0.0420(5) Uani 1 2 i d . . .
C21 C 0.5291(3) 0.48002(17) 0.28976(14) 0.0452(6) Uani 1 2 i d . . .
H211 H 0.6299 0.4516 0.3170 0.054 Uiso 1 2 i calc R . .
C22 C 0.5856(4) 0.4846(2) 0.20628(15) 0.0621(7) Uani 1 2 i d . . .
H221 H 0.6913 0.4421 0.2030 0.075 Uiso 1 2 i calc R . .
H222 H 0.4965 0.4628 0.1887 0.075 Uiso 1 2 i calc R . .
C23 C 0.6142(3) 0.5932(2) 0.15818(15) 0.0574(7) Uani 1 2 i d . . .
C24 C 0.5645(5) 0.6319(3) 0.07790(17) 0.0832(10) Uani 1 2 i d . . .
H241 H 0.5799 0.7022 0.0535 0.100 Uiso 1 2 i calc R . .
H242 H 0.4457 0.6217 0.0809 0.100 Uiso 1 2 i calc R . .
H243 H 0.6364 0.5966 0.0483 0.100 Uiso 1 2 i calc R . .
C25 C 0.8441(4) 0.7039(3) 0.1193(2) 0.0898(11) Uani 1 2 i d . . .
H251 H 0.9551 0.7061 0.1321 0.108 Uiso 1 2 i calc R . .
H252 H 0.7618 0.7506 0.1346 0.108 Uiso 1 2 i calc R . .
H253 H 0.8522 0.7212 0.0647 0.108 Uiso 1 2 i calc R . .
C26 C 0.6464(3) 0.62303(19) 0.30913(14) 0.0484(6) Uani 1 2 i d . . .
C27 C 0.7747(4) 0.7624(2) 0.3051(2) 0.0816(10) Uani 1 2 i d . . .
H271 H 0.8866 0.7341 0.2902 0.098 Uiso 1 2 i calc R . .
H272 H 0.7566 0.7458 0.3598 0.098 Uiso 1 2 i calc R . .
H273 H 0.7682 0.8339 0.2793 0.098 Uiso 1 2 i calc R . .
C28 C 0.3319(3) 0.62515(18) 0.32036(15) 0.0464(6) Uani 1 2 i d . . .
C29 C 0.1737(4) 0.5982(3) 0.44357(18) 0.0780(9) Uani 1 2 i d . . .
H291 H 0.0778 0.5826 0.4268 0.094 Uiso 1 2 i calc R . .
H292 H 0.1579 0.6671 0.4388 0.094 Uiso 1 2 i calc R . .
H293 H 0.1805 0.5560 0.4964 0.094 Uiso 1 2 i calc R . .
C30 C 0.3837(3) 0.41234(18) 0.33453(14) 0.0467(6) Uani 1 2 i d . B .
C31 C 0.2265(3) 0.42609(19) 0.31290(15) 0.0510(6) Uani 1 2 i d . B .
C32 C 0.0839(4) 0.3589(2) 0.3589(2) 0.0715(9) Uani 1 2 i d D . .
H32A H 0.0215 0.3593 0.3192 0.086 Uiso 0.38 2 i d PR B .
H32B H 0.0013 0.3942 0.3862 0.086 Uiso 0.38 2 i d PR . .
H32C H 0.0548 0.3198 0.3320 0.086 Uiso 0.62 2 i d PR . .
H32D H -0.0235 0.3990 0.3649 0.086 Uiso 0.62 2 i d PR . .
C33B C 0.150(2) 0.2583(7) 0.4114(9) 0.100(5) Uani 0.38 2 i d PDU B 3
H33C H 0.2141 0.2198 0.3816 0.120 Uiso 0.38 2 i calc PR B 3
H33D H 0.0551 0.2212 0.4449 0.120 Uiso 0.38 2 i calc PR B 3
C34B C 0.2669(14) 0.2767(9) 0.4582(5) 0.079(3) Uani 0.38 2 i d PDU B 3
H34C H 0.2968 0.2144 0.4992 0.095 Uiso 0.38 2 i calc PR B 3
H34D H 0.2075 0.3237 0.4814 0.095 Uiso 0.38 2 i calc PR B 3
C33A C 0.1263(9) 0.2888(6) 0.4381(4) 0.077(2) Uani 0.62 2 i d PDU B 4
H33A H 0.1172 0.3265 0.4714 0.093 Uiso 0.62 2 i calc PR B 4
H33B H 0.0443 0.2382 0.4609 0.093 Uiso 0.62 2 i calc PR B 4
C34A C 0.3064(7) 0.2393(4) 0.4314(4) 0.0676(16) Uani 0.62 2 i d PDU B 4
H34A H 0.3191 0.2067 0.3945 0.081 Uiso 0.62 2 i calc PR B 4
H34B H 0.3285 0.1889 0.4808 0.081 Uiso 0.62 2 i calc PR B 4
C35 C 0.4373(4) 0.3207(2) 0.40426(16) 0.0594(7) Uani 1 2 i d D . .
C36 C 0.1681(4) 0.5080(2) 0.24202(18) 0.0703(8) Uani 1 2 i d . . .
H361 H 0.2544 0.5551 0.2187 0.084 Uiso 1 2 i calc R B .
H362 H 0.0612 0.5418 0.2561 0.084 Uiso 1 2 i calc R . .
H363 H 0.1516 0.4795 0.2061 0.084 Uiso 1 2 i calc R . .
C37 C 0.4875(5) 0.3517(3) 0.46506(18) 0.0843(10) Uani 1 2 i d . B .
H371 H 0.3893 0.3862 0.4850 0.101 Uiso 1 2 i calc R . .
H372 H 0.5792 0.3953 0.4424 0.101 Uiso 1 2 i calc R . .
H373 H 0.5258 0.2932 0.5062 0.101 Uiso 1 2 i calc R . .
C38 C 0.5947(5) 0.2609(2) 0.3778(2) 0.0899(11) Uani 1 2 i d . B .
H381 H 0.5748 0.2506 0.3331 0.108 Uiso 1 2 i calc R . .
H382 H 0.6131 0.1972 0.4183 0.108 Uiso 1 2 i calc R . .
H383 H 0.6949 0.2974 0.3653 0.108 Uiso 1 2 i calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.425(3) . ?
O1 C4 1.436(3) . ?
O2 C4 1.415(3) . ?
O2 C6 1.423(3) . ?
O3 C7 1.194(3) . ?
O4 C7 1.329(3) . ?
O4 C8 1.453(3) . ?
O5 C9 1.195(3) . ?
O6 C9 1.325(3) . ?
O6 C10 1.453(3) . ?
C1 C9 1.531(3) . ?
C1 C7 1.548(3) . ?
C1 C2 1.568(3) . ?
C2 C11 1.530(3) . ?
C2 C3 1.545(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.511(3) . ?
C3 H31 0.9700 . ?
C3 H32 0.9700 . ?
C4 C5 1.511(4) . ?
C5 H51 0.9600 . ?
C5 H52 0.9600 . ?
C5 H53 0.9600 . ?
C6 H61 0.9600 . ?
C6 H62 0.9600 . ?
C6 H63 0.9600 . ?
C8 H81 0.9600 . ?
C8 H82 0.9600 . ?
C8 H83 0.9600 . ?
C10 H101 0.9600 . ?
C10 H102 0.9600 . ?
C10 H103 0.9600 . ?
C11 C12 1.336(3) . ?
C11 C16 1.540(3) . ?
C12 C17 1.509(4) . ?
C12 C13 1.514(4) . ?
C13 C14B 1.522(8) . ?
C13 C14A 1.525(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14B C15B 1.509(9) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B C16 1.559(8) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C14A C15A 1.509(8) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A C16 1.547(7) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16 C18 1.521(4) . ?
C16 C19 1.533(4) . ?
C17 H171 0.9600 . ?
C17 H172 0.9600 . ?
C17 H173 0.9600 . ?
C18 H181 0.9600 . ?
C18 H182 0.9600 . ?
C18 H183 0.9600 . ?
C19 H191 0.9600 . ?
C19 H192 0.9600 . ?
C19 H193 0.9600 . ?
O7 C20 1.423(3) . ?
O7 C23 1.436(3) . ?
O8 C23 1.413(3) . ?
O8 C25 1.445(4) . ?
O9 C26 1.199(3) . ?
O10 C26 1.328(3) . ?
O10 C27 1.453(3) . ?
O11 C28 1.192(3) . ?
O12 C28 1.334(3) . ?
O12 C29 1.447(3) . ?
C20 C28 1.525(3) . ?
C20 C26 1.548(3) . ?
C20 C21 1.563(3) . ?
C21 C30 1.530(3) . ?
C21 C22 1.545(3) . ?
C21 H211 0.9800 . ?
C22 C23 1.513(4) . ?
C22 H221 0.9700 . ?
C22 H222 0.9700 . ?
C23 C24 1.512(4) . ?
C24 H241 0.9600 . ?
C24 H242 0.9600 . ?
C24 H243 0.9600 . ?
C25 H251 0.9600 . ?
C25 H252 0.9600 . ?
C25 H253 0.9600 . ?
C27 H271 0.9600 . ?
C27 H272 0.9600 . ?
C27 H273 0.9600 . ?
C29 H291 0.9600 . ?
C29 H292 0.9600 . ?
C29 H293 0.9600 . ?
C30 C31 1.341(3) . ?
C30 C35 1.543(3) . ?
C31 C36 1.506(4) . ?
C31 C32 1.515(4) . ?
C32 C33B 1.499(10) . ?
C32 C33A 1.521(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C33B C34B 1.504(10) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C34B C35 1.587(9) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C33A C34A 1.503(7) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C34A C35 1.559(6) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C35 C37 1.521(4) . ?
C35 C38 1.531(4) . ?
C36 H361 0.9600 . ?
C36 H362 0.9600 . ?
C36 H363 0.9600 . ?
C37 H371 0.9600 . ?
C37 H372 0.9600 . ?
C37 H373 0.9600 . ?
C38 H381 0.9600 . ?
C38 H382 0.9600 . ?
C38 H383 0.9600 . ?
