Crystallography Open Database

Information card for entry 4126825

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Structure parameters

Formula	C16 H24 O4
Calculated formula	C16 H24 O4
SMILES	O(C)C(=O)[C@H](O)[C@]1([C@@H](CC(=O)C2=C(CCC[C@H]12)C)C)C.O(C)C(=O)[C@@H](O)[C@@]1([C@H](CC(=O)C2=C(CCC[C@@H]12)C)C)C
Title of publication	Total Syntheses of Scaparvins B, C, and D Enabled by a Key C–H Functionalization
Authors of publication	Ye, Qinda; Qu, Pei; Snyder, Scott A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	14.1072 ± 0.0012 Å
b	7.3112 ± 0.0006 Å
c	15.0154 ± 0.0013 Å
α	90°
β	109.164 ± 0.0012°
γ	90°
Cell volume	1462.9 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126825.cif
204162	2017-12-12	cif/ Adding structures of 4126825 via cif-deposit CGI script.	4126825.cif