Information card for entry 4032626

Structure parameters

• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O=C1C=C2[C@]3([C@@H](C1)CC)[C@H](CC2)C(OC3=O)(C)C.O=C1C=C2[C@@]3([C@H](C1)CC)[C@@H](CC2)C(OC3=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: 6.716 ± 0.0005 Å
• b: 12.7198 ± 0.0009 Å
• c: 15.1029 ± 0.0011 Å
• α: 90°
• β: 93.274 ± 0.004°
• γ: 90°
• Cell volume: 1288.08 ± 0.16 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: 0.0748
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No