Crystallography Open Database

Information card for entry 4517153

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Structure parameters

Formula	C11 H14 O4
Calculated formula	C11 H14 O4
SMILES	C1(=O)O[C@@](CO1)(C)[C@@H]1CC=C(C(=O)C1)C
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	7.743 ± 0.005 Å
b	5.358 ± 0.005 Å
c	25.066 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1039.9 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	4517153.cif
243793	2019-11-28	cif/ Adding structures of 4517153 via cif-deposit CGI script.	4517153.cif