Information card for entry 4023087

Structure parameters

• Formula: C43 H21 Cl O2
• Calculated formula: C43 H21 Cl O2
• SMILES: ClC1=C2C3c4c(C5C=3C3(c6ccccc6C(=O)C3=C3C=5C(=O)c5c3cccc5)C(=C2c2c1cccc2)c1ccccc1)cccc4
• Title of publication: Construction of Unusual and Congested Polycyclic Structures via Benzannulated Enediynyl Alcohols Derived from Truxenone
• Authors of publication: Yu-Hsuan Wang; Novruz G. Akhmedov; Jeffrey L. Petersen; Kung K. Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9604 - 9608
• a: 16.2097 ± 0.0018 Å
• b: 8.0929 ± 0.0008 Å
• c: 21.989 ± 0.002 Å
• α: 90°
• β: 94.95 ± 0.002°
• γ: 90°
• Cell volume: 2873.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0907
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No