Information card for entry 4034902

Structure parameters

• Formula: C10 H14 N2 O5
• Calculated formula: C10 H14 N2 O5
• SMILES: O(CC)C(=O)/C(=N/OC(=O)OC(C)(C)C)C#N
• Title of publication: Synthesis and Explosion Hazards of 4-Azido-l-phenylalanine.
• Authors of publication: Richardson, Mark B.; Brown, Derek B.; Vasquez, Carlos A.; Ziller, Joseph W.; Johnston, Kevin M.; Weiss, Gregory A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4525 - 4536
• a: 5.6312 ± 0.0002 Å
• b: 13.6957 ± 0.0006 Å
• c: 15.9894 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1233.15 ± 0.08 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 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 for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No