Crystallography Open Database

Information card for entry 4517151

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Structure parameters

Formula	C13 H18 O6
Calculated formula	C13 H18 O6
SMILES	C1(=O)OC[C@](C)([C@H]2C[C@H]3[C@]([C@H](C2)OC(=O)C)(C)O3)O1
Title of publication	Synthesis of Bio-Derived Cyclic Carbonates from Renewable Resources
Authors of publication	de la Cruz-Martínez, Felipe; Martínez de Sarasa Buchaca, Marc; Martínez, Javier; Fernández-Baeza, Juan; Sánchez-Barba, Luis F.; Rodríguez-Diéguez, Antonio; Castro-Osma, José A.; Lara-Sánchez, Agustín
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2019
a	7.3993 ± 0.0004 Å
b	11.5801 ± 0.0006 Å
c	7.7694 ± 0.0004 Å
α	90°
β	103.973 ± 0.003°
γ	90°
Cell volume	646.02 ± 0.06 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	0.0837
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.1938
Weighted residual factors for all reflections included in the refinement	0.2014
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71069 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.	4517151.cif
243791	2019-11-28	cif/ Adding structures of 4517151 via cif-deposit CGI script.	4517151.cif