Information card for entry 4036290

Structure parameters

• Formula: C11 H14 N2 O2
• Calculated formula: C11 H14 N2 O2
• SMILES: O=C1NC[C@@H]([C@@H]1N)c1ccc(OC)cc1
• Title of publication: Enantiodivergent Synthesis of Bis-Spiropyrrolidines via Sequential Interrupted and Completed (3 + 2) Cycloadditions.
• Authors of publication: Conde, Egoitz; Rivilla, Iván; Larumbe, Amaia; Cossío, Fernando P
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 23
• Pages of publication: 11755 - 11767
• a: 5.3134 ± 0.0002 Å
• b: 8.1507 ± 0.0002 Å
• c: 12.0605 ± 0.0004 Å
• α: 90°
• β: 93.485 ± 0.003°
• γ: 90°
• Cell volume: 521.35 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No