Crystallography Open Database

Information card for entry 2018572

2018571 << 2018572 >> 2018573

Preview

Coordinates	2018572.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(9-Chloro-4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol
Formula	C11 H8 Cl N O3
Calculated formula	C11 H8 Cl N O3
SMILES	OCc1onc2c1COc1c2c(Cl)ccc1
Title of publication	Supramolecular networks in (9-fluoro-4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol and its 9-chloro analogue at 100K
Authors of publication	Rajalakshmi, P.; Srinivasan, N.; Krishnakumar, R. V.; Razak, Ibrahim Abdul; Rosli, Mohd Mustaqim
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	8
Pages of publication	o288 - o293
a	9.4306 ± 0.0001 Å
b	14.8892 ± 0.0002 Å
c	21.4949 ± 0.0002 Å
α	98.764 ± 0.001°
β	97.61 ± 0.001°
γ	94.013 ± 0.001°
Cell volume	2944.13 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018572.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018572.cif
65976	2012-09-06	cif/ Adding structures of 2018571, 2018572 via cif-deposit CGI script.	2018572.cif