Crystallography Open Database

Information card for entry 4514166

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Structure parameters

Formula	C9 H14 O4
Calculated formula	C9 H14 O4
SMILES	O=C1O[C@H]2[C@@H](O)CCCCC[C@@H]2O1.O=C1O[C@@H]2[C@H](O)CCCCC[C@H]2O1
Title of publication	Substrate-Triggered Stereoselective Preparation of Highly Substituted Organic Carbonates
Authors of publication	Laserna, Victor; Martin, Eddy; Escudero-Adán, Eduardo C.; Kleij, Arjan W.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	8
Pages of publication	5478
a	12.8527 ± 0.0008 Å
b	12.8527 ± 0.0008 Å
c	10.7921 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1782.77 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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.	4514166.cif
200648	2017-09-12	cif/ Updating files of 4514166, 4514167, 4514168 Original log message: Adding full bibliography for 4514166--4514168.cif.	4514166.cif
198896	2017-07-22	cif/ Adding structures of 4514166 via cif-deposit CGI script.	4514166.cif