Crystallography Open Database

Information card for entry 7157741

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Structure parameters

Formula	C21 H16 F N3
Calculated formula	C21 H16 F N3
SMILES	F/C(=C\c1ccccc1)C(n1nnc2c1cccc2)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	9.2995 ± 0.0005 Å
b	9.7287 ± 0.0005 Å
c	37.4385 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3387.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	7157741.cif
259436	2020-12-02	cif/ Adding structures of 7157740, 7157741, 7157742 via cif-deposit CGI script.	7157741.cif