Information card for entry 7121104

Structure parameters

• Common name: Compound3b
• Formula: C16 H26 N2 O2
• Calculated formula: C16 H26 N2 O2
• SMILES: C1CCCCC1NC(=O)/C=C/C(=O)NC1CCCCC1
• Title of publication: Self-assembly of small-molecule fumaramides allows transmembrane chloride channel formation.
• Authors of publication: Roy, Arundhati; Gautam, Amitosh; Malla, Javid Ahmad; Sarkar, Sohini; Mukherjee, Arnab; Talukdar, Pinaki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 2024 - 2027
• a: 12.621 ± 0.005 Å
• b: 6.553 ± 0.003 Å
• c: 9.876 ± 0.004 Å
• α: 90°
• β: 109.417 ± 0.011°
• γ: 90°
• Cell volume: 770.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1049
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No