Information card for entry 4022251

Structure parameters

• Formula: C13 H14 O2
• Calculated formula: C13 H14 O2
• SMILES: O1[C@H]2[C@H](OC1(C)C)CC#CC=CC#CC2.O1[C@@H]2[C@@H](OC1(C)C)CC#CC=CC#CC2
• Title of publication: Synthesis and Structure of a Stabilized 10-Membered Cyclic Enediyne
• Authors of publication: Wolfgang Pitsch; Michael Klein; Manfred Zabel; Burkhard König
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 6805 - 6807
• a: 7.9339 ± 0.0005 Å
• b: 15.9909 ± 0.0011 Å
• c: 17.3091 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2196 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No