Crystallography Open Database

Information card for entry 1512195

Preview

Coordinates	1512195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 N3 O6
Calculated formula	C29 H31 N3 O6
SMILES	O1[C@]2(O)[C@@H](O)[C@H]3[C@](C1)([C@H]1[C@@]42[C@H](O)[C@H](C(=C)C4=O)CC1)[C@@H](n1nnc(c1)c1ccccc1)C=CC3(C)C.OC
Title of publication	Overcoming Synthetic Challenges of Oridonin A-Ring Structural Diversification: Regio- and Stereoselective Installation of Azides and 1,2,3-Triazoles at the C-1, C-2, or C-3 Position
Authors of publication	Ding, Chunyong; Zhang, Yusong; Chen, Haijun; Wild, Christopher; Wang, Tianzhi; White, Mark A.; Shen, Qiang; Zhou, Jia
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	14
Pages of publication	3718
a	6.2382 ± 0.0006 Å
b	13.1872 ± 0.0011 Å
c	15.828 ± 0.0014 Å
α	90°
β	92.814 ± 0.007°
γ	90°
Cell volume	1300.5 ± 0.2 Å³
Cell temperature	263 K
Ambient diffraction temperature	263 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for all reflections	0.1201
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	0.9847
Diffraction radiation wavelength	1.5418 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.	1512195.cif
87910	2013-08-27	cif/ Adding structures of 1512195 via cif-deposit CGI script.	1512195.cif