Crystallography Open Database

Information card for entry 8102491

Preview

Coordinates	8102491.cif
External links	ChemSpider

Structure parameters

Chemical name	1-(benzyloxy)urea
Formula	C8 H10 N2 O2
Calculated formula	C8 H10 N2 O2
SMILES	C(c1ccccc1)ONC(=O)N
Title of publication	Crystal structure of 1-(benzyloxy)urea, C8H10N2O2
Authors of publication	Xi Mai; Hong-Ying Xia; Yu-Sheng Cao; Xiao-San Lu; Yi-Jing Liao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	547
a	12.456 ± 0.003 Å
b	5.0081 ± 0.0013 Å
c	13.681 ± 0.004 Å
α	90°
β	96.017 ± 0.004°
γ	90°
Cell volume	848.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0666
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102491.cif
176728	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 8.	8102491.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102491.cif
13230	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102491 via cif-deposit CGI script.	8102491.cif