Information card for entry 8101095

Structure parameters

• Formula: C13 H19 N O3
• Calculated formula: C13 H19 N O3
• SMILES: O=C(NC(C(=O)OCC)=CC#CC(C)(C)C)C
• Title of publication: Crystal structure of ethyl (Z)-2-(acetylamino)-6,6-dimethyl-2-hepten- 4-ynoate, C~13~H~19~NO~3~
• Authors of publication: Canisius, Johannes; Schürmann, Markus; Preut, Hans; Krause, Norbert
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 4
• Pages of publication: 599 - 600
• a: 7.6015 ± 0.0003 Å
• b: 9.4921 ± 0.0002 Å
• c: 20.0478 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1446.53 ± 0.09 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No