Information card for entry 8100315

Structure parameters

• Formula: C22 H32 Cl2 N4 O4
• Calculated formula: C22 H32 Cl2 N4 O4
• SMILES: Clc1cc(N2CC[NH+](CC2)CCCCn2c(=O)c3ccccc3nc2)ccc1.[Cl-].O.O.O
• Title of publication: Crystal structure of 4-(3-chlorophenyl)-1-[4-(4-oxoquinazolin-3(4H)- yl)-butyl]piperazin-1-ium chloride trihydrate, (C22H~26~ClN~4~O)Cl · 3H~2~O
• Authors of publication: Karolak-Wojciechowska, Janina; Fruziński, Andrzej; Kowalska, Teresa; Kowalski, Piotr
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2003
• Journal volume: 218
• Journal issue: 2
• Pages of publication: 191 - 193
• a: 7.081 ± 0.001 Å
• b: 13.247 ± 0.003 Å
• c: 13.923 ± 0.003 Å
• α: 102.9 ± 0.03°
• β: 96.9 ± 0.03°
• γ: 98.36 ± 0.03°
• Cell volume: 1243.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No