Information card for entry 4100665

Structure parameters

• Formula: C13 H22 O
• Calculated formula: C13 H22 O
• SMILES: O=C1[C@]2([C@@]1(C2C)C(C)(C)C)C(C)(C)C
• Title of publication: Preparation and Crystal Structure of Two Bicyclo[1.1.0]butan-2-ones. A Hybrid Oxyallyl-Cyclopropanone Motif
• Authors of publication: Bhargava, Surbhi; Hou, Jianjun; Parvez, Masood; Sorensen, Ted S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 6.413 ± 0.01 Å
• b: 7.285 ± 0.012 Å
• c: 14.211 ± 0.016 Å
• α: 81.839 ± 0.01°
• β: 80.624 ± 0.01°
• γ: 79.736 ± 0.007°
• Cell volume: 640.2 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No