Information card for entry 4031331

Structure parameters

• Formula: C16 H16 Cl N3 O
• Calculated formula: C16 H16 Cl N3 O
• SMILES: [C@@]12(c3c(C[C@H](C(=O)N4[C@H]1CCC4)N2)c1c(cccc1)[nH]3)Cl
• Title of publication: Beyond the Diketopiperazine Family with Alternatively Bridged Brevianamide F Analogues.
• Authors of publication: Wauters, I.; Goossens, H.; Delbeke, E.; Muylaert, K.; Roman, B. I.; Van Hecke, K.; Van Speybroeck, V.; Stevens, C. V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 8046 - 8054
• a: 7.20516 ± 0.00013 Å
• b: 10.1306 ± 0.0002 Å
• c: 19.4721 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1421.32 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0286
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No