Crystallography Open Database

Information card for entry 4518475

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Structure parameters

Formula	C32 H52 O4
Calculated formula	C32 H52 O4
SMILES	CCOC(=O)C1OC(=O)[C@]21CC[C@]1([C@H](C2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1[C@@H](CCCC(C)C)C)C)C
Title of publication	Photocatalyzed, β-Selective Hydrocarboxylation of α,β-Unsaturated Esters with CO2 under Flow for β-Lactone Synthesis
Authors of publication	Kang, Guowei; Romo, Daniel
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	1309 - 1315
a	8.579 ± 0.003 Å
b	9.584 ± 0.003 Å
c	36.054 ± 0.011 Å
α	90°
β	94.669 ± 0.012°
γ	90°
Cell volume	2954.6 ± 1.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4518475.cif
261418	2021-02-03	cif/ Adding structures of 4518475 via cif-deposit CGI script.	4518475.cif