Information card for entry 1520300

Structure parameters

• Formula: C36 H46 N4 O2
• Calculated formula: C36 H46 N4 O2
• SMILES: O1C2=Cc3[nH]c(C=c4nc(C=c5[nH]c(=CC(=N2)C(C1=O)(CC)CC)c(c5CC)CC)c(c4CC)CC)c(c3CC)CC
• 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: 7.1052 ± 0.0003 Å
• b: 14.1156 ± 0.0006 Å
• c: 16.3735 ± 0.0008 Å
• α: 105.153 ± 0.002°
• β: 91.858 ± 0.003°
• γ: 102.309 ± 0.002°
• Cell volume: 1541.85 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No