Crystallography Open Database

Information card for entry 1513387

Preview

Coordinates	1513387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H34 O5
Calculated formula	C21 H34 O5
SMILES	O1O[C@]2(O)[C@]3([C@]([C@@H](CC=C(C)C)C[C@@H]2C)(C)CC[C@H]3C1(C)C)C(=O)OC.O1O[C@@]2(O)[C@@]3([C@@]([C@H](CC=C(C)C)C[C@H]2C)(C)CC[C@@H]3C1(C)C)C(=O)OC
Title of publication	Bioinspired Total Synthesis of (±)-Yezo'otogirin C.
Authors of publication	He, Shuzhong; Yang, Wei; Zhu, Lizhi; Du, Guangyan; Lee, Chi-Sing
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	496 - 499
a	23.5047 ± 0.0017 Å
b	13.3187 ± 0.0003 Å
c	13.1615 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4120.2 ± 0.3 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1259
Residual factor for significantly intense reflections	0.0872
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.1798
Goodness-of-fit parameter for all reflections included in the refinement	1.349
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.	1513387.cif
104478	2014-03-11	cif/ Adding structures of 1513387 via cif-deposit CGI script.	1513387.cif