Crystallography Open Database

Information card for entry 1572848

Preview

Coordinates	1572848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H48 N4 O2
Calculated formula	C33 H48 N4 O2
SMILES	O=C(OC(C)(C)C)/C=N/N=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(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	11.1953 ± 0.0007 Å
b	13.1685 ± 0.0009 Å
c	21.739 ± 0.0015 Å
α	90°
β	99.457 ± 0.002°
γ	90°
Cell volume	3161.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0881
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
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.	1572848.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.	1572848.cif