Crystallography Open Database

Information card for entry 1556701

Preview

Coordinates	1556701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 O
Calculated formula	C15 H24 O
SMILES	OC[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C=C2)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	5.1545 ± 0.0001 Å
b	14.0173 ± 0.0004 Å
c	18.2753 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1320.43 ± 0.05 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	0.0341
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
245459 (current)	2019-12-21	cif/ Adding structures of 1556701 via cif-deposit CGI script.	1556701.cif