Crystallography Open Database

Information card for entry 4032782

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Structure parameters

Formula	C17 H26 O6
Calculated formula	C17 H26 O6
SMILES	O1C(=O)[C@H]2[C@@]1(CCC2(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C
Title of publication	Enantioselective Synthesis of Functionalized β-Lactones by NHC-Catalyzed Aldol Lactonization of Ketoacids.
Authors of publication	Mondal, Santigopal; Mukherjee, Subrata; Das, Tamal Kanti; Gonnade, Rajesh G.; Biju, Akkattu T.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	17
Pages of publication	9223 - 9228
a	9.2074 ± 0.0017 Å
b	11.5642 ± 0.0005 Å
c	9.5785 ± 0.0018 Å
α	90°
β	118.017 ± 0.011°
γ	90°
Cell volume	900.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0226
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032782.cif
200453	2017-09-11	cif/ Adding structures of 4032782 via cif-deposit CGI script.	4032782.cif