Information card for entry 1503115

Structure parameters

• Formula: C24 H30 N2 O5
• Calculated formula: C24 H30 N2 O5
• SMILES: N1(C(=O)[C@H]2C=C([C@@H]3[C@@]([C@@H]1C=C2)(CO)[C@]1([C@H]2C(=O)N([C@@H](C=C(C=31)C)C=C2)C)CO)C)C.O.N1(C(=O)[C@@H]2C=C([C@H]3[C@]([C@H]1C=C2)(CO)[C@@]1([C@@H]2C(=O)N([C@H](C=C(C=31)C)C=C2)C)CO)C)C.O
• Title of publication: Enyne [4 + 4] photocycloaddition: bridged 1,2,5-cyclooctatrienes.
• Authors of publication: Kulyk, Svitlana; Dougherty, Jr, William G; Kassel, W. Scott; Fleming, Steven A.; Sieburth, Scott McN
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3296 - 3299
• a: 13.6877 ± 0.001 Å
• b: 9.8076 ± 0.0007 Å
• c: 15.7743 ± 0.0011 Å
• α: 90°
• β: 90.763 ± 0.003°
• γ: 90°
• Cell volume: 2117.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No