Information card for entry 8100068

Structure parameters

• Common name: M-MPEP
• Formula: C15 H13 N O
• Calculated formula: C15 H13 N O
• SMILES: O(c1cccc(c1)C#Cc1nc(ccc1)C)C
• Title of publication: Crystal structure of 2-(3-methoxyphenylethynyl)-6-methyl-pyridine, C~15~H~13~NO, M-MPEP - a mGluR5 antagonist
• Authors of publication: Alagille, D.; Baldwin, R. M.; Incarvito, C. D.; Tamagnan, G.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2004
• Journal volume: 219
• Journal issue: 2
• Pages of publication: 187 - 188
• a: 15.986 ± 0.003 Å
• b: 6.7598 ± 0.0014 Å
• c: 11.415 ± 0.002 Å
• α: 90°
• β: 104.63 ± 0.03°
• γ: 90°
• Cell volume: 1193.5 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No