Crystallography Open Database

Information card for entry 7126015

Preview

Coordinates	7126015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 N3 O2
Calculated formula	C28 H33 N3 O2
SMILES	N12N([C@@H](c3ccc(cc3)C)CN([C@@H]1c1ccc(OC)cc1)Cc1ccc(OC)cc1)CCC2.N12N([C@H](c3ccc(cc3)C)CN([C@H]1c1ccc(OC)cc1)Cc1ccc(OC)cc1)CCC2
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	6.1688 ± 0.0008 Å
b	10.0037 ± 0.0013 Å
c	20.56 ± 0.003 Å
α	103.548 ± 0.005°
β	91.18 ± 0.005°
γ	95.599 ± 0.005°
Cell volume	1226.3 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1299
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1608
Weighted residual factors for all reflections included in the refinement	0.2092
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	7126015.cif
248192	2020-02-15	cif/ Adding structures of 7126014, 7126015 via cif-deposit CGI script.	7126015.cif