Information card for entry 7200871

Structure parameters

• Formula: C11 H11 Cl N2 O
• Calculated formula: C11 H11 Cl N2 O
• SMILES: Clc1ccc2c(NCCO)ccnc2c1
• Title of publication: Assessing the persistence of the N‒H⋯N hydrogen bonding leading to supramolecular chains in molecules related to the anti-malarial drug, chloroquine
• Authors of publication: Kaiser, Carlos R.; Pais, Karla C.; de Souza, Marcus V. N.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1133 - 1140
• a: 4.5721 ± 0.0001 Å
• b: 14.8383 ± 0.0006 Å
• c: 14.8932 ± 0.0006 Å
• α: 90°
• β: 93.546 ± 0.003°
• γ: 90°
• Cell volume: 1008.45 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No