Information card for entry 4514399

Structure parameters

• Formula: C23 H19 N5 O5
• Calculated formula: C23 H19 N5 O5
• SMILES: O=C1NC(=O)C=CN1Cc1[nH]c(c2ccccc2)c(n1)C(=O)NCc1cc2OCOc2cc1
• Title of publication: Synthesis of Highly Substituted Imidazole Uracil Containing Molecules via Ugi-4CR and Passerini-3CR.
• Authors of publication: Madhavachary, Rudrakshula; Zarganes-Tzitzikas, Tryfon; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
• Journal of publication: ACS combinatorial science
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 4
• Pages of publication: 192 - 196
• a: 12.1203 ± 0.0005 Å
• b: 12.6914 ± 0.0006 Å
• c: 14.9284 ± 0.0005 Å
• α: 92.955 ± 0.003°
• β: 104.279 ± 0.003°
• γ: 112.139 ± 0.004°
• Cell volume: 2034.44 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.237
• Weighted residual factors for all reflections included in the refinement: 0.2446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No