Information card for entry 1505037

Structure parameters

• Chemical name: 9-Nitro-6-(alpha-picolylamino)-7,12-dihydroindolo[3,2-d][1]benzazepine
• Formula: C22 H17 N5 O2
• Calculated formula: C22 H17 N5 O2
• SMILES: O=N(=O)c1ccc2[nH]c3c4ccccc4N=C(NCc4ncccc4)Cc3c2c1
• Title of publication: Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.
• Authors of publication: Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2007
• Journal volume: 50
• Journal issue: 25
• Pages of publication: 6343 - 6355
• a: 10.8951 ± 0.001 Å
• b: 20.05 ± 0.002 Å
• c: 8.6412 ± 0.0009 Å
• α: 90°
• β: 90.16 ± 0.004°
• γ: 90°
• Cell volume: 1887.6 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No