Information card for entry 7116326

Structure parameters

• Formula: C22 H24 N2 O2 S
• Calculated formula: C22 H24 N2 O2 S
• SMILES: c1cccc2c3ccccc3C(c12)COC(=O)N[C@H](CN=C=S)CC(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: 17.4665 ± 0.0001 Å
• b: 17.4665 ± 0.0001 Å
• c: 13.1291 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4005.41 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No