Information card for entry 7221034

Structure parameters

• Formula: C25 H22 N2 O
• Calculated formula: C25 H22 N2 O
• SMILES: O1[C@H](c2ccccc2)[C@H](N2[C@@H]1c1[nH]c3c(c1CC2)cccc3)c1ccccc1.O1[C@@H](c2ccccc2)[C@@H](N2[C@H]1c1[nH]c3c(c1CC2)cccc3)c1ccccc1
• Title of publication: Diastereoselective Synthesis of Fused Oxazolidines and Highly Substituted 1H-pyrrolo [2, 1-c][1,4] oxazines via C‒H functionalization
• Authors of publication: Pavankumar, C. S.; Harsha, Kachigere B.; Kempegowda, Mantelingu; K.S., Rangappa
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.29 ± 0.0011 Å
• b: 19.234 ± 0.002 Å
• c: 11.2656 ± 0.0014 Å
• α: 90°
• β: 98.057 ± 0.007°
• γ: 90°
• Cell volume: 1993.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No