Information card for entry 4022300

Structure parameters

• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• SMILES: O1[C@H]2C[C@H]3CC[C@@]1(C(=O)[C@@]23COC(=O)c1ccccc1)C.O1[C@@H]2C[C@@H]3CC[C@]1(C(=O)[C@]23COC(=O)c1ccccc1)C
• Title of publication: Complete Control of Regioselectivity in the Intramolecular [2 + 2] Photocycloaddition of 2-Alkenyl-3(2H)-furanones by the Length of the Side Chain
• Authors of publication: Thorsten Bach; Michael Kemmler; Eberhardt Herdtweck
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 1994 - 1997
• a: 7.408 ± 0.002 Å
• b: 10.275 ± 0.005 Å
• c: 10.768 ± 0.003 Å
• α: 68.44 ± 0.03°
• β: 84.42 ± 0.02°
• γ: 69.68 ± 0.03°
• Cell volume: 714.4 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No