Crystallography Open Database

Information card for entry 2020587

2020586 << 2020587 >> 2020588

Preview

Coordinates	2020587.cif
Original IUCr paper	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
187988 (current)	2016-11-06	cif/ Updating files of 2020587 Original log message: Adding full bibliography for 2020587.cif.	2020587.cif
186746	2016-09-24	cif/ hkl/ Adding structures of 2020587 via cif-deposit CGI script.	2020587.cif