Information card for entry 1502216

Structure parameters

• Formula: C23 H21 N O5
• Calculated formula: C23 H21 N O5
• SMILES: O1C(OC2=C([C@@]3(O[C@@H](C2)c2ccccc2)c2c(N(C3=O)C)cccc2)C1=O)(C)C.O1C(OC2=C([C@]3(O[C@H](C2)c2ccccc2)c2c(N(C3=O)C)cccc2)C1=O)(C)C
• Title of publication: Highly stereoselective Brønsted acid catalyzed synthesis of spirooxindole pyrans.
• Authors of publication: Wang, Jingqi; Crane, Erika A.; Scheidt, Karl A.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3086 - 3089
• a: 9.2743 ± 0.0002 Å
• b: 20.2718 ± 0.0004 Å
• c: 10.6622 ± 0.0002 Å
• α: 90°
• β: 90.193 ± 0.001°
• γ: 90°
• Cell volume: 2004.55 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.728
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No