Information card for entry 1520301

Structure parameters

• Formula: C41 H58.333 N5 O
• Calculated formula: C40.9994 H58.3322 N4.99998 O
• Title of publication: Octaethyl-1,3-oxazinochlorin: A β-Octaethylchlorin Analogue Made by Pyrrole Expansion.
• Authors of publication: Meehan, Eileen; Li, Ruoshi; Zeller, Matthias; Brückner, Christian
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2210 - 2213
• a: 26.0651 ± 0.0012 Å
• b: 15.2582 ± 0.0007 Å
• c: 9.5468 ± 0.0005 Å
• α: 90°
• β: 96.584 ± 0.002°
• γ: 90°
• Cell volume: 3771.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No