Information card for entry 4020895

Structure parameters

• Formula: C13 H17 N3 O
• Calculated formula: C13 H17 N3 O
• SMILES: O1N2[C@@]3([C@H]([C@H]1CCC3)C#N)CCC[C@@H]2CC#N.O1N2[C@]3([C@@H]([C@@H]1CCC3)C#N)CCC[C@H]2CC#N
• Title of publication: A Two-Directional Synthesis of (±)-Perhydrohistrionicotoxin
• Authors of publication: Robert A. Stockman; Alex Sinclair; Louise G. Arini; Peter Szeto; David L. Hughes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 1598 - 1602
• a: 15.563 ± 0.003 Å
• b: 9.938 ± 0.002 Å
• c: 7.943 ± 0.002 Å
• α: 90°
• β: 97.24 ± 0.03°
• γ: 90°
• Cell volume: 1218.7 ± 0.4 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No