Information card for entry 1513321

Structure parameters

• Formula: C10 H19.6667 Cl N4 O2.3333
• Calculated formula: C10 H19 Cl N4 O2.33333
• SMILES: C1(=C(C(=O)C1=O)N(C)N)NCCC[NH+](C)C.O.[Cl-]
• Title of publication: Anion-π interactions in four-membered rings
• Authors of publication: Estarellas, Carolina; Rotger, M. Carmen; Capó, Magdalena; Quiñonero, David; Frontera, Antonio; Costa, Antoni; Deyà, Pere M.
• Journal of publication: Organic Letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1987 - 1990
• a: 13.3425 ± 0.0011 Å
• b: 25.354 ± 0.002 Å
• c: 13.6808 ± 0.0011 Å
• α: 90°
• β: 116.203 ± 0.002°
• γ: 90°
• Cell volume: 4152.4 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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
• Residual factor for all reflections: 0.1707
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1503874
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No