Information card for entry 2000252

Structure parameters

• Formula: C20 H16 O2
• Calculated formula: C20 H16 O2
• SMILES: OC1(C2C=CC=CC=C2)c2ccccc2Oc2c1cccc2
• Title of publication: 9-(Cyclohepta-2,4,6-trien-1-yl)xanthen-9-ol. X-ray crystal structure and computationally optimized structures compared
• Authors of publication: Badejo, I. T.; Fry, J. L.; Karaman, R.; Nadkarni, D.; Pinkerton, A. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1991
• Journal volume: 47
• Journal issue: 9
• Pages of publication: 1895 - 1898
• a: 12.69 ± 0.003 Å
• b: 6.14 ± 0.001 Å
• c: 19.66 ± 0.004 Å
• α: 90°
• β: 106.74 ± 0.02°
• γ: 90°
• Cell volume: 1466.9 ± 0.5 ų
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No