Information card for entry 7151957

Structure parameters

• Formula: C9 H21 Cl2 N5 O2
• Calculated formula: C9 H21 Cl2 N5 O2
• SMILES: [Cl-].[nH]1c[nH+]c(c1C1=[NH+]C(CCN1)(C)C)N.O.[Cl-].O
• Title of publication: Transformations of the natural cytokinin N6-isopentenyladenine in aqueous acidic media: structural aspects.
• Authors of publication: Trávníček, Zdeněk; Novotná, Radka; Marek, Jaromír; Popa, Igor; Sipl, Michal
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 5703 - 5713
• a: 7.0591 ± 0.0004 Å
• b: 15.6552 ± 0.0007 Å
• c: 13.2731 ± 0.0006 Å
• α: 90°
• β: 98.24 ± 0.005°
• γ: 90°
• Cell volume: 1451.69 ± 0.12 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: 0.0278
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No