Crystallography Open Database

Information card for entry 1505820

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Structure parameters

Formula	C16 H16 N2 O
Calculated formula	C16 H16 N2 O
SMILES	O1/C(=N\c2ccccc2)N(CC1)Cc1ccccc1
Title of publication	[3+2] cross-coupling reactions of aziridines with isocyanates catalyzed by nickel(II) iodide.
Authors of publication	Munegumi, Takeshi; Azumaya, Isao; Kato, Takako; Masu, Hyuma; Saito, Shinichi
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	3
Pages of publication	379 - 382
a	8.0158 ± 0.0016 Å
b	6.5155 ± 0.0013 Å
c	26.09 ± 0.005 Å
α	90°
β	90.072 ± 0.003°
γ	90°
Cell volume	1362.6 ± 0.5 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	4
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	0.0876
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	0.712
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505820.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505820.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505820.cif
47766	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505820 via cif-deposit CGI script.	1505820.cif