Information card for entry 2203336

Structure parameters

• Chemical name: (4α)-Kaur-16-en-18-carbonyl 2,3,4,6-tetra-O-acetyl-α-D-glucopyranoside
• Formula: C34 H48 O11
• Calculated formula: C34 H48 O11
• SMILES: O=C(O[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)[C@@]1(CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)C3)C)C
• Title of publication: A peracetylated glucosyl ester of kaurenic acid
• Authors of publication: Asiloé J. Mora; Gerzon E. Delgado; Gavin B. M. Vaughan; Patrick Martin; Tomás Visbal; Alfredo Usubillaga
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o334 - o336
• a: 15.3738 ± 0.0008 Å
• b: 7.2254 ± 0.0002 Å
• c: 15.9661 ± 0.0009 Å
• α: 90°
• β: 106.578 ± 0.002°
• γ: 90°
• Cell volume: 1699.82 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.53378 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes