Crystallography Open Database

Information card for entry 1550414

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Structure parameters

Formula	C24 H22 F N O4
Calculated formula	C24 H22 F N O4
SMILES	Fc1c([C@H](CCOC(=O)c2ccc(c3ccc(N(=O)=O)cc3)cc2)CC)cccc1
Title of publication	Pd-catalyzed γ-arylation of γ,δ-unsaturated O-carbamates via an unusual haptotropic rearrangement
Authors of publication	Royal, Titouan; Baudoin, Olivier
Journal of publication	Chemical Science
Year of publication	2019
a	15.3844 ± 0.0008 Å
b	7.2248 ± 0.0004 Å
c	18.6689 ± 0.001 Å
α	90°
β	102.133 ± 0.0018°
γ	90°
Cell volume	2028.68 ± 0.19 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for all reflections	0.0884
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	0.8837
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550414.cif
212911	2019-01-11	cif/ Adding structures of 1550413, 1550414 via cif-deposit CGI script.	1550414.cif