Crystallography Open Database

Information card for entry 7156025

Preview

Coordinates	7156025.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(4-fluorophenyl)-1,3-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
Formula	C13 H14 F N O
Calculated formula	C13 H14 F N O
SMILES	Fc1ccc([C@@H]2N(C(=O)[C@@]3([C@H]2C3)C)C)cc1.Fc1ccc([C@H]2N(C(=O)[C@]3([C@@H]2C3)C)C)cc1
Title of publication	Intramolecular nucleophilic addition of carbanions generated from N-benzylamides to cyclopropenes.
Authors of publication	Maslivetc, Vladimir; Barrett, Colby; Aksenov, Nicolai A.; Rubina, Marina; Rubin, Michael
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	2
Pages of publication	285 - 294
a	11.0397 ± 0.0005 Å
b	10.6042 ± 0.0003 Å
c	19.2081 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2248.64 ± 0.16 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
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	0.0736
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1715
Weighted residual factors for all reflections included in the refinement	0.1812
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
230717 (current)	2019-11-17	cif/ Updating files of 7156025 Original log message: Adding full bibliography for 7156025.cif.	7156025.cif
204108	2017-12-09	cif/ Adding structures of 7156025 via cif-deposit CGI script.	7156025.cif