Crystallography Open Database

Information card for entry 2238349

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Structure parameters

Chemical name	2-Hydroxyisoquinoline-1,3(2<i>H</i>,4<i>H</i>)-dione
Formula	C9 H7 N O3
Calculated formula	C9 H7 N O3
SMILES	O=C1Cc2ccccc2C(=O)N1O
Title of publication	2-Hydroxyisoquinoline-1,3(2<i>H</i>,4<i>H</i>)-dione
Authors of publication	Ishikawa, Yoshinobu; Matsuo, Soichiro
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	8
Pages of publication	o1312
a	12.336 ± 0.005 Å
b	8.666 ± 0.004 Å
c	7.052 ± 0.007 Å
α	90°
β	104.19 ± 0.05°
γ	90°
Cell volume	730.9 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181305 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/83.	2238349.cif 2238349.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238349.cif 2238349.hkl
89416	2013-10-25	cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr.	2238349.cif 2238349.hkl
89414	2013-10-24	cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures.	2238349.cif 2238349.hkl
88190	2013-09-04	cif/ Adding structures of 2238349 via cif-deposit CGI script.	2238349.cif