Information card for entry 7108864

Structure parameters

• Formula: C34 H28 N4 O2 S
• Calculated formula: C34 H28 N4 O2 S
• SMILES: S(C1=N[C@@]2(c3c(N(C2=O)Cc2ccccc2)cccc3)[C@@H]([C@@]21C(=NN(C2=O)c1ccccc1)C)c1ccccc1)C
• Title of publication: An asymmetric approach toward chiral multicyclic spirooxindoles from isothiocyanato oxindoles and unsaturated pyrazolones by a chiral tertiary amine thiourea catalyst
• Authors of publication: Qiao Chen; Jinyan Liang; Shoulei Wang; Dong Wang; Rui Wang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 16
• Pages of publication: 1657 - 1659
• a: 8.0892 ± 0.0003 Å
• b: 18.1126 ± 0.0016 Å
• c: 19.1621 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2807.6 ± 0.3 ų
• Cell temperature: 293.04 ± 0.1 K
• Ambient diffraction temperature: 293.04 ± 0.1 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: 0.0575
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No