Information card for entry 1516743

Structure parameters

• Formula: C39 H36 N3 O P
• Calculated formula: C39 H36 N3 O P
• SMILES: P(c1ccc2ccccc2c1c1nc(nc2c1cccc2)C(C)(C)C1OC[C@H](C(C)C)N=1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and application of quinazoline-oxazoline-containing (quinazox) ligands.
• Authors of publication: Fekner, Tomasz; Müller-Bunz, Helge; Guiry, Patrick J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 22
• Pages of publication: 5109 - 5112
• a: 10.6365 ± 0.0012 Å
• b: 16.1655 ± 0.0019 Å
• c: 18.138 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3118.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No