Information card for entry 4021230

Structure parameters

• Formula: C16 H10 N2 O2
• Calculated formula: C16 H10 N2 O2
• SMILES: O1c2nn(c(=O)cc2)CC#Cc2c(C#CC1)cccc2
• 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: 8.1918 ± 0.0003 Å
• b: 11.178 ± 0.0005 Å
• c: 13.5924 ± 0.0007 Å
• α: 90°
• β: 96.492 ± 0.0019°
• γ: 90°
• Cell volume: 1236.65 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No