Crystallography Open Database

Information card for entry 4027740

Preview

Structure parameters

Formula	C5 H7 N3 O
Calculated formula	C5 H7 N3 O
SMILES	O=C(NC)n1cncc1
Title of publication	Synthesis and Reactivity of N-Alkyl Carbamoylimidazoles: Development of N-Methyl Carbamoylimidazole as a Methyl Isocyanate Equivalent
Authors of publication	Petar A. Duspara; Md. Sadequl Islam; Alan J. Lough; Robert A. Batey
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10362 - 10368
a	11.4952 ± 0.0012 Å
b	6.768 ± 0.0009 Å
c	15.439 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1201.1 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0644
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027740.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027740.cif
178456	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027740.cif
81826	2013-04-17	cif/ Adding structures of 4027740 via cif-deposit CGI script.	4027740.cif