Crystallography Open Database

Information card for entry 7157742

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Structure parameters

Formula	C24 H20 F N3 O
Calculated formula	C24 H20 F N3 O
SMILES	F/C(=C\c1ccccc1)[C@@H](n1nnc(c1)c1ccc(OC)cc1)c1ccccc1
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	5.4142 ± 0.0007 Å
b	20.89 ± 0.003 Å
c	8.3858 ± 0.0011 Å
α	90°
β	92.126 ± 0.004°
γ	90°
Cell volume	947.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0936
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1444
Weighted residual factors for all reflections included in the refinement	0.157
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	7157742.cif
259436	2020-12-02	cif/ Adding structures of 7157740, 7157741, 7157742 via cif-deposit CGI script.	7157742.cif