Information card for entry 7116328

Structure parameters

• Formula: C21 H22 N2 O2 S
• Calculated formula: C21 H22 N2 O2 S
• SMILES: S=C=NC[C@@H](NC(=O)OCC1c2c(c3ccccc13)cccc2)C(C)C
• Title of publication: Observation of a reversible isomorphous phase transition and an interplay of 'sigma-holes' and 'pi-holes' in Fmoc-Leu-psi[CH2-NCS]
• Authors of publication: Rumpa Pal; Govindappa Nagendra; M. Samarasimhareddy; Vommina V. Sureshbabu; Tayur N. Guru Row
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 933
• a: 4.9807 ± 0.0002 Å
• b: 15.9306 ± 0.0006 Å
• c: 12.0456 ± 0.0005 Å
• α: 90°
• β: 99.174 ± 0.004°
• γ: 90°
• Cell volume: 943.54 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No