Crystallography Open Database

Information card for entry 4031702

Preview

Coordinates	4031702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H47 O9
Calculated formula	C46 H47 O9
SMILES	Oc1c(C)c2O[C@H]3c4c(OC([C@H]3[C@@H]3CC(Oc(c23)c1C(=O)/C=C/c1ccccc1)(C)C)(C)C)c(c(O)c(c4O)C)C(=O)/C=C/c1ccccc1.O1CCCC1.Oc1c(C)c2O[C@@H]3c4c(OC([C@@H]3[C@H]3CC(Oc(c23)c1C(=O)/C=C/c1ccccc1)(C)C)(C)C)c(c(O)c(c4O)C)C(=O)/C=C/c1ccccc1.O1CCCC1
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	10.0335 ± 0.0009 Å
b	12.8124 ± 0.0012 Å
c	15.7773 ± 0.0014 Å
α	91.419 ± 0.004°
β	106.952 ± 0.004°
γ	91.256 ± 0.004°
Cell volume	1938.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 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	0.0927
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1624
Weighted residual factors for all reflections included in the refinement	0.1838
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4031702.cif
169154	2015-10-15	cif/ Adding structures of 4031702 via cif-deposit CGI script.	4031702.cif