Crystallography Open Database

Information card for entry 1518011

Preview

Coordinates	1518011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 O8
Calculated formula	C27 H20 O8
SMILES	O=C1[C@]23[C@]4([C@@]5(C=CC(C)(O5)C)[C@](C(=O)OC)(C(=O)c5c4cccc5)[C@@]2(C(=O)c2c1cccc2)O3)O.O=C1[C@@]23[C@@]4([C@]5(C=CC(C)(O5)C)[C@@](C(=O)OC)(C(=O)c5c4cccc5)[C@]2(C(=O)c2c1cccc2)O3)O
Title of publication	New Cytotoxic Naphthohydroquinone Dimers from Rubia alata.
Authors of publication	Zhao, Si-Meng; Wang, Zhe; Zeng, Guang-Zhi; Song, Wei-Wu; Chen, Xiao-Qiang; Li, Xiao-Nian; Tan, Ning-Hua
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5576 - 5579
a	14.4706 ± 0.0003 Å
b	8.739 ± 0.0002 Å
c	17.7308 ± 0.0003 Å
α	90°
β	107.865 ± 0.001°
γ	90°
Cell volume	2134.1 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518011.cif
127275	2014-11-12	cif/ Updating files of 1518010, 1518011 Original log message: Adding full bibliography for 1518010--1518011.cif.	1518011.cif
125417	2014-10-15	cif/ Adding structures of 1518011 via cif-deposit CGI script.	1518011.cif