Information card for entry 4032727

Structure parameters

• Formula: C18 H18 N4 O6
• Calculated formula: C18 H18 N4 O6
• SMILES: c1(c(c(ccc1)C(=O)N(C)C)c1c(cccc1C(=O)N(C)C)N(=O)=O)N(=O)=O
• Title of publication: Diamine-Tethered Bis(thiourea) Organocatalyst for Asymmetric Henry Reaction.
• Authors of publication: Otevrel, Jan; Bobal, Pavel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 16
• Pages of publication: 8342 - 8358
• a: 8.6855 ± 0.0006 Å
• b: 9.5744 ± 0.0007 Å
• c: 11.5557 ± 0.0008 Å
• α: 72.188 ± 0.002°
• β: 79.727 ± 0.002°
• γ: 77.247 ± 0.002°
• Cell volume: 885.94 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No