Crystallography Open Database

Information card for entry 1546240

Preview

Coordinates	1546240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 O8
Calculated formula	C19 H25 O8
SMILES	o1ccc(c1)[C@H]1OC(=O)[C@]2(C1)[C@@H](C[C@@]1(O)OC[C@]3(O)[C@H]1[C@@H]2CC[C@@H]3O)C.O
Title of publication	Neoclerodane Diterpenoids from Reehal Fatima, Teucrium yemense.
Authors of publication	Nur-E-Alam, Mohammad; Yousaf, Muhammad; Ahmed, Sarfaraz; Al-Sheddi, Ebtesam S; Parveen, Ifat; Fazakerley, David M.; Bari, Ahmed; Ghabbour, Hazem A.; Threadgill, Michael D.; Whatley, Kezia C. L.; Hoffmann, Karl F.; Al-Rehaily, Adnan J
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	6
Pages of publication	1900 - 1908
a	6.4987 ± 0.0003 Å
b	6.9114 ± 0.0003 Å
c	41.4349 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1861.05 ± 0.15 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	0.0427
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
198419 (current)	2017-07-05	cif/ Updating files of 1546240 Original log message: Adding full bibliography for 1546240.cif.	1546240.cif
197536	2017-06-06	cif/ Adding structures of 1546240 via cif-deposit CGI script.	1546240.cif