Crystallography Open Database

Information card for entry 4030296

Preview

Coordinates	4030296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H46 O3
Calculated formula	C31 H46 O3
SMILES	O(C(=O)[C@]1(CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC=CC1(C)C)C)C)C
Title of publication	Formation of an Endoperoxide upon Chromium-Catalyzed Allylic Oxidation of a Triterpene by Oxygen.
Authors of publication	Chung, Abbie; Miner, Matthew R.; Richert, Kathleen J.; Rieder, Curtis J.; Woerpel, K. A.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	266
a	7.1561 ± 0.0004 Å
b	15.9743 ± 0.0008 Å
c	22.9204 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2620.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0894
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178481 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02.	4030296.cif
130734	2015-02-04	cif/ Updating files of 4030293, 4030294, 4030295, 4030296 Original log message: Adding full bibliography for 4030293--4030296.cif.	4030296.cif
128326	2014-12-06	cif/ Adding structures of 4030296 via cif-deposit CGI script.	4030296.cif