Crystallography Open Database

Information card for entry 7157740

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Structure parameters

Formula	C26 H24 F N3
Calculated formula	C26 H24 F N3
SMILES	F/C(=C\c1ccc(cc1)C)[C@@H](n1ncc(n1)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Intermolecular fluoroamination of allenes towards substituted vinyl fluorides
Authors of publication	Tiwari, Vibha; Bingham, Jacob T.; Vyas, Shubham; Singh, Anand
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2020
Journal volume	18
Journal issue	44
Pages of publication	9044 - 9049
a	5.6056 ± 0.0006 Å
b	17.422 ± 0.002 Å
c	22.161 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2164.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1026
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157740.cif
259436	2020-12-02	cif/ Adding structures of 7157740, 7157741, 7157742 via cif-deposit CGI script.	7157740.cif