Crystallography Open Database

Information card for entry 1519875

1519874 << 1519875 >> 1519876

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Coordinates	1519875.cif

Structure parameters

Chemical name	3-(Chloromethyl)-1-methyl-1H-indazole
Formula	C9 H9 Cl N2
Calculated formula	C9 H9 Cl N2
SMILES	c1(c2ccccc2n(C)n1)CCl
Title of publication	3-(Chloromethyl)-1-methyl-1H-indazole
Authors of publication	Hursthouse, Michael B.; Huth, Susanne. L.; Withnell, J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	283
a	15.0606 ± 0.0007 Å
b	14.3262 ± 0.0007 Å
c	8.1711 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1763.01 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0958
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519875.cif
137208	2015-05-22	cif/ Adding structures of 1519875 via cif-deposit CGI script.	1519875.cif