Information card for entry 7154276

Structure parameters

• Chemical name: (S,E)-6-amino-8-(4-methoxystyryl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
• Formula: C20.5 H17 Cl N2 O4
• Calculated formula: C20.5 H17 Cl N2 O4
• SMILES: O1c2cc3OC(=C([C@@H](/C=C/c4ccc(OC)cc4)c3cc2OC1)C#N)N.ClCCl
• Title of publication: Quinine-catalyzed highly enantioselective cycloannulation of o-quinone methides with malononitrile.
• Authors of publication: Adili, Alafate; Tao, Zhong-Lin; Chen, Dian-Feng; Han, Zhi-Yong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2247 - 2250
• a: 19.9112 ± 0.0005 Å
• b: 4.5568 ± 0.0002 Å
• c: 21.2328 ± 0.0006 Å
• α: 90°
• β: 97.948 ± 0.002°
• γ: 90°
• Cell volume: 1907.97 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No