Crystallography Open Database

Information card for entry 8106154

Preview

Coordinates	8106154.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	monoclinic
Formula	C20 H16 N2 O4
Calculated formula	C20 H16 N2 O4
SMILES	n1c2ccccc2cc2c1c1n(c(=O)c3c(c1)[C@](O)(C(=O)OC3)CC)C2
Title of publication	Crystal structure of camptothecin, C20H16N2O4
Authors of publication	Tan, Zhuo-Jie; Wang, Yun-Bo; Yang, Quan-Nu; Li, Yao-Lan; Wang, Guo-Cai; Ouyang, Yong-Zhong; Li, Guo-Qiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	3
Pages of publication	365 - 367
a	8.0094 ± 0.0005 Å
b	6.7689 ± 0.0003 Å
c	29.577 ± 0.002 Å
α	90°
β	95.809 ± 0.006°
γ	90°
Cell volume	1595.28 ± 0.16 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0654
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279388 (current)	2022-11-18	cif/ Adding structures of 8106154 via cif-deposit CGI script.	8106154.cif