Information card for entry 7152750

Structure parameters

• Formula: C16 H22 Cl N O
• Calculated formula: C16 H22 Cl N O
• SMILES: c1(cc([nH+]c2c1cccc2)CCCCCCC)O.[Cl-]
• Title of publication: Structure-function analysis of the C-3 position in analogues of microbial behavioural modulators HHQ and PQS.
• Authors of publication: Reen, F. Jerry; Clarke, Sarah L.; Legendre, Claire; McSweeney, Christina M.; Eccles, Kevin S.; Lawrence, Simon E.; O'Gara, Fergal; McGlacken, Gerard P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 44
• Pages of publication: 8903 - 8910
• a: 10.221 ± 0.007 Å
• b: 13.132 ± 0.008 Å
• c: 12.143 ± 0.008 Å
• α: 90°
• β: 106.09 ± 0.018°
• γ: 90°
• Cell volume: 1566 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1238
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No