Crystallography Open Database

Information card for entry 4031703

Preview

Coordinates	4031703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 O9
Calculated formula	C28 H34 O9
SMILES	O=C(c1c2OC([C@H]3[C@@H](c2c(O)c(c1O)C)Oc1c2c(OC(C[C@H]32)(C)C)c(c(O)c1C)C(=O)C)(C)C)C.O.O=C(c1c2OC([C@@H]3[C@H](c2c(O)c(c1O)C)Oc1c2c(OC(C[C@@H]32)(C)C)c(c(O)c1C)C(=O)C)(C)C)C.O
Title of publication	The Mosaic of Rottlerin.
Authors of publication	Hong, Kenneth K. C.; Ball, Graham E.; Black, David StC; Kumar, Naresh
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	21
Pages of publication	10668 - 10674
a	16.4146 ± 0.001 Å
b	7.1564 ± 0.0005 Å
c	21.2383 ± 0.0013 Å
α	90°
β	102.908 ± 0.003°
γ	90°
Cell volume	2431.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.02 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170815 (current)	2015-12-06	cif/ Updating files of 4031702, 4031703 Original log message: Adding full bibliography for 4031702--4031703.cif.	4031703.cif
169155	2015-10-15	cif/ Adding structures of 4031703 via cif-deposit CGI script.	4031703.cif