Information card for entry 7227432

Structure parameters

• Formula: C29 H30 N4 O4 S
• Calculated formula: C29 H30 N4 O4 S
• SMILES: S(=O)(=O)(N1[C@H](C(n2nnc(C(=O)OCC)c2)(c2ccccc2)c2ccccc2)CCC1)c1ccc(cc1)C
• Title of publication: Influence of steric demand on ruthenium-catalyzed cycloaddition of sterically hindered azides
• Authors of publication: Sadu, Venkata S.; Sadu, Sirisha; Kim, Seji; Hwang, In-Taek; Kong, Ki-Jeong; Lee, Kee-In
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3229
• a: 8.6745 ± 0.0002 Å
• b: 8.9262 ± 0.0002 Å
• c: 17.2543 ± 0.0004 Å
• α: 90°
• β: 103.42 ± 0.002°
• γ: 90°
• Cell volume: 1299.53 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0574
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No