Information card for entry 4032627

Structure parameters

• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: O1C([C@@H]2[C@@]3(C(=CC(=O)C[C@H]3C)CC2)C1=O)(C)C.O1C([C@H]2[C@]3(C(=CC(=O)C[C@@H]3C)CC2)C1=O)(C)C
• Title of publication: Access to Fused Tricyclic γ-Butyrolactones, A Natural Product-like Scaffold.
• Authors of publication: Kalmode, Hanuman P.; Handore, Kishor L.; Reddy, D. Srinivasa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7614 - 7620
• a: 13.8806 ± 0.0007 Å
• b: 8.3368 ± 0.0004 Å
• c: 10.7495 ± 0.0005 Å
• α: 90°
• β: 106.976 ± 0.002°
• γ: 90°
• Cell volume: 1189.73 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No