Information card for entry 7218444

Structure parameters

• Chemical name: dimethyl 2-(4-tert-butylphenyl)-3-phenyl-3,4-dihydroquinazolin-4-yl phosphonate
• Formula: C26 H29 N2 O3 P
• Calculated formula: C26 H29 N2 O3 P
• SMILES: C1(c2ccccc2N=C(c2ccc(cc2)C(C)(C)C)N1c1ccccc1)P(=O)(OC)OC
• Title of publication: C-N and C-P bond formation via cross dehydrative coupling reaction: an efficient synthesis of novel 3,4-dihydroquinazolines
• Authors of publication: Reddy, Kallu Rajender; Saidulu, G.; Kumar, R. Arun; Anitha, T.; Srinivasulu, A.; Balasubramanian, Sridhar; Liu, Shiuh-Tzung
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 14.6985 ± 0.0013 Å
• b: 11.7586 ± 0.001 Å
• c: 13.8686 ± 0.0012 Å
• α: 90°
• β: 103.257 ± 0.001°
• γ: 90°
• Cell volume: 2333.1 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No