Crystallography Open Database

Information card for entry 1547560

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Structure parameters

Formula	C14 H16 O4
Calculated formula	C14 H16 O4
SMILES	O1[C@H](CCC)[C@@H](C(=O)O)[C@H](c2ccccc2)C1=O.O1[C@@H](CCC)[C@H](C(=O)O)[C@@H](c2ccccc2)C1=O
Title of publication	Rh(II)-Catalyzed Cyclopropanation of Furans and Its Application to the Total Synthesis of Natural Product Derivatives.
Authors of publication	Lehner, Verena; Davies, Huw M. L.; Reiser, Oliver
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4722 - 4725
a	8.22602 ± 0.00016 Å
b	15.4712 ± 0.0003 Å
c	10.0483 ± 0.0002 Å
α	90°
β	103.364 ± 0.002°
γ	90°
Cell volume	1244.18 ± 0.04 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547560.cif
201711	2017-10-05	cif/ Adding structures of 1547560 via cif-deposit CGI script.	1547560.cif