Crystallography Open Database

Information card for entry 7126014

Preview

Coordinates	7126014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 N3
Calculated formula	C22 H29 N3
SMILES	N1([C@@H](N2N([C@@H](c3ccc(cc3)C)C1)CCC2)c1ccccc1)C(C)C.N1([C@H](N2N([C@H](c3ccc(cc3)C)C1)CCC2)c1ccccc1)C(C)C
Title of publication	Expedient iron-catalyzed stereospecific synthesis of triazines via cycloaddition of aziridines with diaziridines.
Authors of publication	Sarkar, Tanumay; Talukdar, Kangkan; Roy, Subhasish; Punniyamurthy, Tharmalingam
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	23
Pages of publication	3381 - 3384
a	16.2354 ± 0.0008 Å
b	5.8866 ± 0.0004 Å
c	20.5287 ± 0.0011 Å
α	90°
β	93.513 ± 0.004°
γ	90°
Cell volume	1958.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
250192 (current)	2020-04-05	cif/ Updating files of 7126014, 7126015 Original log message: Adding full bibliography for 7126014--7126015.cif.	7126014.cif
248192	2020-02-15	cif/ Adding structures of 7126014, 7126015 via cif-deposit CGI script.	7126014.cif