Information card for entry 1517448

Structure parameters

• Formula: C16 H18 O
• Calculated formula: C16 H18 O
• SMILES: O(C)c1c2c(cc3CCCCc23)c(ccc1)C
• Title of publication: Synthesis of Substituted Azulenes via Pt(II)-Catalyzed Ring-Expanding Cycloisomerization.
• Authors of publication: Usui, Kazuteru; Tanoue, Kensuke; Yamamoto, Kosuke; Shimizu, Takashi; Suemune, Hiroshi
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4662
• a: 5.4204 ± 0.0007 Å
• b: 12.4685 ± 0.0015 Å
• c: 17.572 ± 0.002 Å
• α: 90°
• β: 90.674 ± 0.002°
• γ: 90°
• Cell volume: 1187.5 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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 significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No