Information card for entry 8100621

Structure parameters

• Formula: C22 H33 Cl N2 O2
• Calculated formula: C22 H33 Cl N2 O2
• SMILES: [Cl-].C(CNC(=O)C12CC3CC(C1)CC(C2)C3)[NH+]1CCc2ccccc2C1.O
• Title of publication: Crystal structure of 2-[2-(1-adamantanecarboxamido)ethyl]-1,2,3,4- tetrahydroisoquinolinium chloride monohydrate, (C~22~H~31~N~2~O)Cl · H~2~O
• Authors of publication: Karolak-Wojciechowska, Janina; Fruziński, Andrzej; Paluchowska, Maria; Mokrosz, Maria
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 2
• Pages of publication: 259 - 260
• a: 17.157 ± 0.003 Å
• b: 17.426 ± 0.003 Å
• c: 7.211 ± 0.001 Å
• α: 90°
• β: 94.12 ± 0.03°
• γ: 90°
• Cell volume: 2150.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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