Crystallography Open Database

Information card for entry 7116176

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Structure parameters

Formula	C16 H11 N O3
Calculated formula	C16 H11 N O3
SMILES	o1cc(c(=O)c2ccccc12)C(=O)Nc1ccccc1
Title of publication	Discovery of two new classes of potent monoamine oxidase-B inhibitors by tricky chemistry.
Authors of publication	Cagide, F.; Silva, T.; Reis, J.; Gaspar, A.; Borges, F.; Gomes, L. R.; Low, J. N.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	14
Pages of publication	2832
a	6.6795 ± 0.0002 Å
b	7.3003 ± 0.0003 Å
c	24.602 ± 0.0017 Å
α	90°
β	94.306 ± 0.007°
γ	90°
Cell volume	1196.27 ± 0.1 Å³
Cell temperature	100 ± 2 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 all reflections	0.0373
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116176.cif
180275	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116176.cif
130943	2015-02-04	cif/ Updating files of 7116175, 7116176 Original log message: Adding full bibliography for 7116175--7116176.cif.	7116176.cif
129281	2015-01-01	cif/ Adding structures of 7116175, 7116176 via cif-deposit CGI script.	7116176.cif