Information card for entry 4024672

Structure parameters

• Formula: C15 H20 N2 O2 S
• Calculated formula: C15 H20 N2 O2 S
• SMILES: S=C=NC[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Title of publication: N-Urethane-Protected Amino Alkyl Isothiocyanates: Synthesis, Isolation, Characterization, and Application to the Synthesis of Thioureidopeptides
• Authors of publication: Vommina V. Sureshbabu; Shankar A. Naik; H. P. Hemantha; N. Narendra; Ushati Das; Tayur N. Guru Row
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5260 - 5266
• a: 9.2169 ± 0.0009 Å
• b: 12.9166 ± 0.0013 Å
• c: 13.6787 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1628.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No