Information card for entry 2300374

Structure parameters

• Formula: C25 H30 N4 O3
• Calculated formula: C25 H30 N4 O3
• SMILES: O=C(NCC(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N)CCCCCc1ccccc1
• Title of publication: Rietveld refinement and structure verification using `Morse' restraints
• Authors of publication: Bushmarinov, Ivan S.; Dmitrienko, Artem O.; Korlyukov, Alexander A.; Antipin, Mikhail Yu.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2012
• Journal volume: 45
• Journal issue: 6
• Pages of publication: 1187 - 1197
• a: 35.9422 ± 0.0005 Å
• b: 12.91819 ± 0.00012 Å
• c: 4.99532 ± 0.00003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2319.37 ± 0.04 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor R(I) for significantly intense reflections: 0.0134
• Goodness-of-fit parameter for all reflections: 3.818
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No