Information card for entry 4037745

Structure parameters

• Common name: pyrrole-Ar
• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: O=C(c1[nH]ccc1)c1cc(cc(c1)C)C
• Title of publication: Use of the Nascent Isocyclic Ring to Anchor Assembly of the Full Skeleton of Model Chlorophylls
• Authors of publication: Wang, Pengzhi; Lu, Futai; Lindsey, Jonathan S.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2019
• a: 11.0874 ± 0.001 Å
• b: 7.3311 ± 0.0006 Å
• c: 13.1798 ± 0.0012 Å
• α: 90°
• β: 99.6754 ± 0.0019°
• γ: 90°
• Cell volume: 1056.05 ± 0.16 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: 0.0643
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No