Crystallography Open Database

Information card for entry 1518631

Preview

Coordinates	1518631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H36 O7
Calculated formula	C26 H36 O7
SMILES	O[C@@]1([C@](C)(/C=C/C2=CC(=O)OC2)[C@@H]2[C@@](C(=CCC2)C)(C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C(C)C)C
Title of publication	neo-Clerodane Diterpenoids from Scutellaria barbata with Activity against Epstein-Barr Virus Lytic Replication.
Authors of publication	Wu, Taizong; Wang, Qian; Jiang, Cheng; Morris-Natschke, Susan L; Cui, Hui; Wang, Yan; Yan, Yuan; Xu, Jun; Lee, Kuo-Hsiung; Gu, Qiong
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	3
Pages of publication	500 - 509
a	9.60332 ± 0.00009 Å
b	9.87431 ± 0.0001 Å
c	26.75 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2536.6 ± 0.04 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	0.0326
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 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.	1518631.cif
134820	2015-04-04	cif/ Updating files of 1518630, 1518631 Original log message: Adding full bibliography for 1518630--1518631.cif.	1518631.cif
130680	2015-02-04	cif/ Adding structures of 1518631 via cif-deposit CGI script.	1518631.cif