Information card for entry 4021232

Structure parameters

• Formula: C10 H8 N2 O2
• Calculated formula: C10 H8 N2 O2
• SMILES: n1n(c(=O)ccc1OCC#C)CC#C
• Title of publication: Effect of Remote Trigonal Carbons on the Kinetics of Bergman Cyclization: Synthesis and Chemical Reactivity of Pyridazinedione-Based Enediynes
• Authors of publication: Amit Basak; Subhendu Sekhar Bag; Pooja Anjali Majumder; Amit Kumar Das; Valerio Bertolasi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 6927 - 6930
• a: 14.4551 ± 0.0003 Å
• b: 16.5721 ± 0.0005 Å
• c: 8.0504 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1928.48 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No