Information card for entry 1508559

Structure parameters

• Chemical name: (+)2-deoxy,2-acetyloryzalexin S
• Formula: C22 H34 O2
• Calculated formula: C22 H34 O2
• SMILES: O(C[C@]1(CCC[C@]2([C@H]1CC[C@@H]1[C@]32C[C@H](C(=C1)C)CC3)C)C)C(=O)C
• Title of publication: Regio- and diastereoselective synthesis and X-ray structure determination of (+)-2-deoxyoryzalexin S from (+)-podocarpic acid. Structural nonidentity with its nominal natural isolated enantiomer.
• Authors of publication: Leonelli, Francesca; Latini, Valentina; Trombetta, Andrea; Bartoli, Gabriele; Ceccacci, Francesca; La Bella, Angela; Sferrazza, Alessio; Lamba, Doriano; Migneco, Luisa M.; Bettolo, Rinaldo Marini
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1944 - 1950
• a: 9.68 ± 0.001 Å
• b: 7.53 ± 0.001 Å
• c: 13.01 ± 0.001 Å
• α: 90°
• β: 100.58 ± 0.01°
• γ: 90°
• Cell volume: 932.18 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.361
• Weighted residual factors for all reflections included in the refinement: 0.3614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.988
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: SynchrotronRadiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No