Information card for entry 7221033

Structure parameters

• Formula: C23 H17 Cl N2
• Calculated formula: C23 H17 Cl N2
• SMILES: Clc1ccc(/C=C/2N=C(N3Cc4c(C3)cccc4)c3c2cccc3)cc1
• 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: 19.212 ± 0.003 Å
• b: 16.673 ± 0.002 Å
• c: 5.6278 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1802.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1049
• 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: No
• Has Fobs: No