Crystallography Open Database

Information card for entry 1572849

Preview

Coordinates	1572849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H30 N4 O2
Calculated formula	C17 H30 N4 O2
SMILES	O=C(OC(C)(C)C)/C=N/N=C1N(C=CN1C(C)(C)C)C(C)(C)C
Title of publication	Uncovering diverse reactivity of NHCs with diazoalkane: C-H activation, C[double bond, length as m-dash]C bond formation, and access to N-heterocyclic methylenehydrazine.
Authors of publication	Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Gonnade, Rajesh G.; Sen, Sakya S.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	44
Pages of publication	18387 - 18394
a	11.4307 ± 0.0012 Å
b	11.4548 ± 0.0013 Å
c	28.925 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3787.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.104
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
296352 (current)	2024-12-06	cif/ Updating files of 1572840, 1572841, 1572842, 1572843, 1572844, 1572845, 1572846, 1572847, 1572848, 1572849, 1572850, 1572851, 1572852, 1572853 Original log message: Adding full bibliography for 1572840--1572853.cif.	1572849.cif
295411	2024-10-10	cif/ Adding structures of 1572840, 1572841, 1572842, 1572843, 1572844, 1572845, 1572846, 1572847, 1572848, 1572849, 1572850, 1572851, 1572852, 1572853 via cif-deposit CGI script.	1572849.cif