Crystallography Open Database

Information card for entry 1556700

Preview

Coordinates	1556700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H26 O2
Calculated formula	C15 H26 O2
SMILES	OC[C@@H]([C@H]1[C@H]2C=C([C@H](O)C[C@H]2[C@@H](CC1)C)C)C
Title of publication	Synthesis of [3,3-2H2]-Dihydroartemisinic Acid to Measure the Rate of Nonenzymatic Conversion of Dihydroartemisinic Acid to Artemisinin
Authors of publication	Varela, Kaitlyn; Arman, Hadi D.; Yoshimoto, Francis K.
Journal of publication	Journal of Natural Products
Year of publication	2019
a	7.6289 ± 0.0002 Å
b	13.0886 ± 0.0003 Å
c	14.6321 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1461.04 ± 0.06 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 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	0.0401
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
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
245458 (current)	2019-12-21	cif/ Adding structures of 1556700 via cif-deposit CGI script.	1556700.cif