Information card for entry 2236804

Structure parameters

• Common name: <i>N</i>-hydroxy-9,10-dimethyl-9,10-ethanoanthracene-11,12-dicarboximide
• Chemical name: 17-Hydroxy-1,8-dimethyl-17- azapentacyclo[6.6.5.0^2,7^.0^9,14^.0^15,19^]nonadeca-2,4,6,9(14),10,12- hexaene-16,18-dione
• Formula: C20 H17 N O3
• Calculated formula: C20 H17 N O3
• SMILES: N1(O)C(=O)[C@@H]2[C@H](C1=O)C1(c3c(C2(c2c1cccc2)C)cccc3)C
• Title of publication: 17-Hydroxy-1,8-dimethyl-17-azapentacyclo[6.6.5.0^2,7^.0^9,14^.0^15,19^]nonadeca-2,4,6,9(14),10,12-hexaene-16,18-dione
• Authors of publication: Miroslaw, Barbara; Koziol, Anna E.; Pakosinska-Parys, Magdalena; Struga, Marta
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3293 - o3294
• a: 13.904 ± 0.001 Å
• b: 8.104 ± 0.001 Å
• c: 13.946 ± 0.001 Å
• α: 90°
• β: 97.39 ± 0.01°
• γ: 90°
• Cell volume: 1558.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes