Information card for entry 4501444

Structure parameters

• Chemical name: 3-Dimethylamino-1-(5-fluoro-2-methyl-2,3-dihydrobenzofuran-7-yl)propenone
• Formula: C14 H16 F N O2
• Calculated formula: C14 H16 F N O2
• Title of publication: Facile diversity-oriented synthesis and antitubercular evaluation of novel aryl and heteroaryl tethered pyridines and dihydro-6H-quinolin-5-ones derived via variants of the Bohlmann-Rahtz Reaction.
• Authors of publication: Kantevari, Srinivas; Patpi, Santhosh Reddy; Addla, Dinesh; Putapatri, Siddamal Reddy; Sridhar, Balasubramanian; Yogeeswari, Perumal; Sriram, Dharmarajan
• Journal of publication: ACS combinatorial science
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 427 - 435
• a: 24.984 ± 0.002 Å
• b: 7.5435 ± 0.0006 Å
• c: 13.9681 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2632.5 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No