Crystallography Open Database

Information card for entry 1558870

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Structure parameters

Formula	C9 H14 O4
Calculated formula	C9 H14 O4
SMILES	O1C(CC(CC1=O)(C)C)CC(=O)O
Title of publication	A Direct Route to Six and Seven Membered Lactones via γγ-C(sp3)-H Activation: A Simple Protocol to Build Molecular Complexity
Authors of publication	Das, Jayabrata; Dolui, Pravas; Ali, Wajid; Biswas, Jyoti Prasad; Chandrashekar, Hediyala B.; Prakash, Gaurav; Maiti, Debabrata
Journal of publication	Chemical Science
Year of publication	2020
a	11.3771 ± 0.001 Å
b	8.7126 ± 0.0006 Å
c	10.1258 ± 0.0008 Å
α	90°
β	107.359 ± 0.009°
γ	90°
Cell volume	958 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0874
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558870.cif
255461	2020-08-20	cif/ Adding structures of 1558870, 1558871 via cif-deposit CGI script.	1558870.cif