Information card for entry 4023090

Structure parameters

• Formula: C78 H48 Cl2 O2
• Calculated formula: C75 H40 Cl2 O
• SMILES: ClC1=C2C(=C([C@@]34C5=C2c2ccccc2[C@@]25C(=C5c6ccccc6C(=C5C5c6ccccc6[C@@](C2=5)(C3=C(c2cccccc42)C#Cc2ccccc2C#Cc2ccccc2)O)Cl)c2ccccc2)c2ccccc2)c2c1cccc2.ClC1=C2C(=C([C@]34C5=C2c2ccccc2[C@]25C(=C5c6ccccc6C(=C5C5c6ccccc6[C@](C2=5)(C3=C(c2cccccc42)C#Cc2ccccc2C#Cc2ccccc2)O)Cl)c2ccccc2)c2ccccc2)c2c1cccc2
• 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: 15.1872 ± 0.0017 Å
• b: 16.2849 ± 0.0018 Å
• c: 23.826 ± 0.002 Å
• α: 90°
• β: 104.304 ± 0.002°
• γ: 90°
• Cell volume: 5710 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.2261
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No