Information card for entry 1508923

Structure parameters

• Chemical name: (3S,4AR)-8-hydroxy-3-methyl-3,4,4A,5,6, 7-hexahydro-1h-isochromen-1-one
• Formula: C10 H14 O3
• Calculated formula: C10 H14 O3
• SMILES: C1(=O)O[C@@H](C[C@@H]2CCCC(=C12)O)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: 7.9356 ± 0.0004 Å
• b: 7.1221 ± 0.0004 Å
• c: 8.5697 ± 0.0006 Å
• α: 90°
• β: 102.824 ± 0.006°
• γ: 90°
• Cell volume: 472.26 ± 0.05 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: 0.0542
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No