Crystallography Open Database

Information card for entry 1544246

Preview

Coordinates	1544246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21.5 H26 O6.5
Calculated formula	C21.5 H25.5 O6.5
SMILES	Oc1cc(OC)c(cc1)C(=O)C[C@H]1[C@H](C(O)(C)C)Cc2c(O)c(O)ccc12.Oc1ccc(c(OC)c1)C(=O)C[C@@H]1[C@@H](C(O)(C)C)Cc2c(O)c(O)ccc12.OC
Title of publication	Structural Characterization and Assessment of the Cytotoxicity of 2,3-Dihydro-1H-indene Derivatives and Coumarin Glucosides from the Bark of Streblus indicus.
Authors of publication	He, Ruijie; Huang, Xishan; Zhang, Yanjun; Wu, Liangdeng; Nie, Hui; Zhou, Dexiong; Liu, Buming; Deng, Shengping; Yang, Ruiyun; Huang, Shuai; Nong, Zhijie; Li, Jun; Huang, Yan
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	10
Pages of publication	2472 - 2478
a	8.9728 ± 0.0004 Å
b	13.5806 ± 0.0006 Å
c	16.6376 ± 0.0007 Å
α	93.952 ± 0.002°
β	103.777 ± 0.002°
γ	90.502 ± 0.002°
Cell volume	1963.72 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1544246.cif
187934	2016-11-06	cif/ Updating files of 1544246 Original log message: Adding full bibliography for 1544246.cif.	1544246.cif
186969	2016-10-06	cif/ Adding structures of 1544246 via cif-deposit CGI script.	1544246.cif