Information card for entry 2021839

Structure parameters

• Common name: Spiro[fench-2,2'-(2,3-dihydro-1<i>H</i>-quinazolin-4-one)]
• Chemical name: (1<i>R</i>,2<i>S</i>,4<i>S</i>)-1,3,3-Trimethyl-1'<i>H</i>-spiro[bicyclo[2.2.1]heptane-2,2'-quinazolin]-4'(3'<i>H</i>)-one
• Formula: C17 H22 N2 O
• Calculated formula: C17 H22 N2 O
• SMILES: O=C1N[C@]2([C@@]3(CC[C@H](C2(C)C)C3)C)Nc2c1cccc2
• Title of publication: The first example of the stereoselective synthesis and crystal structure of a spirobicycloquinazolinone based on (–)-fenchone and anthranilamide
• Authors of publication: Chernyshov, Vladimir V.; Gatilov, Yuri V.; Yarovaya, Olga I.; Koskin, Igor P.; Yarovoy, Spartak S.; Brylev, Konstantin A.; Salakhutdinov, Nariman F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• a: 11.887 ± 0.0005 Å
• b: 12.2535 ± 0.0005 Å
• c: 27.7511 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4042.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes