Information card for entry 1502324

Structure parameters

• Common name: l-8a.p-Br-benzoic acid 1:0.25 clathrate
• Formula: C25.75 H23 Br0.25 N2 O5.5
• Calculated formula: C25.75 H23 Br0.25 N2 O5.5
• SMILES: O=N(=O)[C@H]1[C@@H]([C@H](N(=O)=O)[C@@H](C[C@]1(O)c1ccccc1)c1ccccc1)c1ccccc1.Brc1ccc(cc1)C(=O)O
• Title of publication: Double diastereocontrol in bifunctional thiourea organocatalysis: iterative Michael-Michael-Henry sequence regulated by the configuration of chiral catalysts.
• Authors of publication: Varga, Szilárd; Jakab, Gergely; Drahos, László; Holczbauer, Tamás; Czugler, Mátyás; Soós, Tibor
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5416 - 5419
• a: 13.505 ± 0.003 Å
• b: 6.1813 ± 0.0011 Å
• c: 15.804 ± 0.003 Å
• α: 90°
• β: 93.51 ± 0.004°
• γ: 90°
• Cell volume: 1316.8 ± 0.5 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.1179
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.2565
• Weighted residual factors for all reflections included in the refinement: 0.2759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.56089 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No