Information card for entry 1508924

Structure parameters

• Chemical name: (1S,3R,5R)-3-methyl-2-oxabicyclo[3.3.1]nonan-7-one
• Formula: C9 H14 O2
• Calculated formula: C9 H14 O2
• SMILES: [C@@H]12O[C@@H](C[C@@H](CC(=O)C1)C2)C
• Title of publication: Tubulin Inhibitors from an Endophytic Fungus Isolated from Cedrus deodara.
• Authors of publication: Kumar, Manjeet; Qadri, Masroor; Sharma, Parduman Raj; Kumar, Arvind; Andotra, Samar S.; Kaur, Tandeep; Kapoor, Kamini; Gupta, Vivek K.; Kant, Rajni; Hamid, Abid; Johri, Sarojini; Taneja, Subhash C.; Vishwakarma, Ram A.; Riyaz-Ul-Hassan, Syed; Shah, Bhahwal Ali
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 194 - 199
• a: 7.3937 ± 0.0003 Å
• b: 10.5911 ± 0.0005 Å
• c: 10.6467 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 833.72 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No