Information card for entry 1546616

Structure parameters

• Formula: C13 H16 Cl N5 O
• Calculated formula: C13 H16 Cl N5 O
• SMILES: Clc1ccc(Cn2nnnc2C2(NCCOC2)C)cc1
• Title of publication: De Novo Assembly of Highly Substituted Morpholines and Piperazines.
• Authors of publication: Patil, Pravin; Madhavachary, Rudrakshula; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 642 - 645
• a: 11.5361 ± 0.0003 Å
• b: 7.8544 ± 0.0003 Å
• c: 15.7254 ± 0.0005 Å
• α: 90°
• β: 93.296 ± 0.003°
• γ: 90°
• Cell volume: 1422.51 ± 0.08 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No