Information card for entry 2001348

Structure parameters

• Chemical name: endo-(5S^*^,6S^*^,11R^*^,12R^*^)-5,6,11,12-Tetrahydro-5,6-dihydroxy-4,11,12- trimethoxy-9,13,13-trimethyl-6,10-methano-8(7H)-benzocyclodecenone
• Formula: C21 H28 O6
• Calculated formula: C21 H28 O6
• SMILES: O[C@@]12[C@@H](O)c3c(OC)cccc3[C@@H](OC)[C@H](OC)C(=C(C(=O)C1)C)C2(C)C.O[C@]12[C@H](O)c3c(OC)cccc3[C@H](OC)[C@@H](OC)C(=C(C(=O)C1)C)C2(C)C
• Title of publication: Structure of <i>endo</i>-(5<i>S</i>*,6<i>S</i>*,11<i>R</i>*,12<i>R</i>*)-5,6,11,12-tetrahydro-5,6-dihydroxy-4,11,12-trimethoxy-9,13,13-trimethyl-6,10-methano-8(7<i>H</i>)-benzocyclodecenone
• Authors of publication: Kamei, S.; Sakai, Y.; Ohashi, Y.; Tsuruta, K.; Horiguchi, Y.; Kuwajima, I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 1802 - 1804
• a: 15.233 ± 0.0008 Å
• b: 8.1208 ± 0.0005 Å
• c: 15.6685 ± 0.0008 Å
• α: 90°
• β: 93.132 ± 0.004°
• γ: 90°
• Cell volume: 1935.36 ± 0.19 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0648
• Goodness-of-fit parameter for significantly intense reflections: 2.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No