Information card for entry 4020607

Structure parameters

• Formula: C25 H23 N3 O9
• Calculated formula: C25 H23 N3 O9
• SMILES: O([C@H]1[C@@H](OC(=O)c2ccc(N(=O)=O)cc2)[C@@H]2N(CCCCC2=C1)C(=O)C)C(=O)c1ccc(N(=O)=O)cc1.O([C@@H]1[C@H](OC(=O)c2ccc(N(=O)=O)cc2)[C@H]2N(CCCCC2=C1)C(=O)C)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Photocyclization Reactions of Cyclohexa- and Cyclopenta-Fused Pyridinium Salts. Factors Governing Regioselectivity
• Authors of publication: Zhiming Zhao; Eileen Duesler; Canhui Wang; Hua Guo; Patrick S. Mariano
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 8508 - 8512
• a: 9.5136 ± 0.0013 Å
• b: 10.9065 ± 0.0009 Å
• c: 12.1105 ± 0.0016 Å
• α: 74.844 ± 0.007°
• β: 81.724 ± 0.012°
• γ: 85.942 ± 0.008°
• Cell volume: 1199.5 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No