Crystallography Open Database

Information card for entry 8102806

Preview

Coordinates	8102806.cif
External links	ChemSpider

Structure parameters

Chemical name	(E)-4-chloro-2-((isopropylimino)methyl)phenol, C~10~H~12~Cl~N~O
Formula	C10 H12 Cl N O
Calculated formula	C10 H12 Cl N O
SMILES	Clc1ccc(O)c(c1)/C=N/C(C)C
Title of publication	Crystal structure of (E)-4-chloro-2-(isopropyliminomethyl)phenol, C10H12ClNO
Authors of publication	Lina Lin; Jian Zhou; Weiyu Wu; Banfeng Ruan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	3
Pages of publication	567
a	21.459 ± 0.002 Å
b	5.6893 ± 0.0006 Å
c	17.7603 ± 0.0019 Å
α	90°
β	105.137 ± 0.002°
γ	90°
Cell volume	2093.1 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1791
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	8102806.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.	8102806.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102806.cif
13545	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102806 via cif-deposit CGI script.	8102806.cif