Information card for entry 4023215

Structure parameters

• Formula: C14 H17 Cl2 N3 O
• Calculated formula: C14 H17 Cl2 N3 O
• Title of publication: A Reversible pH-Dependent Intramolecular Pyridine-Aldehyde Cyclization
• Authors of publication: Xiao-an Zhang; Datong Song; Stephen J. Lippard
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 734 - 737
• a: 9.3529 ± 0.0006 Å
• b: 12.6172 ± 0.0008 Å
• c: 13.3481 ± 0.0009 Å
• α: 90°
• β: 109.701 ± 0.001°
• γ: 90°
• Cell volume: 1482.97 ± 0.17 ų
• Cell temperature: 426 ± 2 K
• Ambient diffraction temperature: 426 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No