Information card for entry 4514033

Structure parameters

• Formula: C9 H14 N6 O
• Calculated formula: C9 H14 N6 O
• SMILES: O=C1NNC2(CCCCC2)c2nnnn2C1
• Title of publication: Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations.
• Authors of publication: Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander
• Journal of publication: ACS combinatorial science
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 193 - 198
• a: 10.7348 ± 0.0005 Å
• b: 9.1446 ± 0.0003 Å
• c: 11.7753 ± 0.0006 Å
• α: 90°
• β: 116.418 ± 0.006°
• γ: 90°
• Cell volume: 1035.22 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No