Information card for entry 2020587

Structure parameters

• Common name: 7-ethyl-10-hydroxycamptothecin
• Chemical name: (4S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7] indolizino[1,2-b]quinoline-3,14(4H,12H)dione
• Formula: C22 H22 N2 O6
• Calculated formula: C22 H22 N2 O6
• SMILES: Oc1ccc2nc3c4n(c(=O)c5COC(=O)[C@](O)(CC)c5c4)Cc3c(c2c1)CC.O
• Title of publication: The antitumour drug 7-ethyl-10-hydroxycamptothecin monohydrate and its solid-state hydrolysis mechanism on heating
• Authors of publication: Ali, Md. Ashraf; Noguchi, Shuji; Watanabe, Miteki; Iwao, Yasunori; Itai, Shigeru
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 743 - 747
• a: 8.529 ± 0.002 Å
• b: 7.352 ± 0.002 Å
• c: 15.075 ± 0.003 Å
• α: 90°
• β: 100.18 ± 0.03°
• γ: 90°
• Cell volume: 930.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.70041 Å
• Diffraction radiation type: synchrotron(SPring-8BL02B1)
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No