Crystallography Open Database

Information card for entry 1555716

Preview

Coordinates	1555716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 Br2 N4
Calculated formula	C19 H12 Br2 N4
SMILES	Brc1ccc([C@H]2N3[C@@]2(C(=C([C@@H]3c2ccc(Br)cc2)C#N)N)C#N)cc1.Brc1ccc([C@@H]2N3[C@]2(C(=C([C@H]3c2ccc(Br)cc2)C#N)N)C#N)cc1
Title of publication	A Three-Component Reaction for the Synthesis of 1-Azabicyclo[3.1.0]hexane-3-enes.
Authors of publication	Ghorbani, Mahdi; Mohammadi, Bagher; Saraii, Mahnaz; Masoumi, Bakhshali; Abbasian, Mojtaba; Ramazani, Ali; Slepokura, Katarzyna; Lis, Tadeusz
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	4759 - 4761
a	11.851 ± 0.003 Å
b	12.377 ± 0.004 Å
c	11.931 ± 0.003 Å
α	90°
β	108.65 ± 0.03°
γ	90°
Cell volume	1658.1 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
239047 (current)	2019-11-24	cif/ Adding structures of 1555716 via cif-deposit CGI script.	1555716.cif