Crystallography Open Database

Information card for entry 7210153

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Structure parameters

Formula	C9 H7 N O
Calculated formula	C9 H7 N O
SMILES	c1ccc2c(cccc2O)n1
Title of publication	Synthon identification in co-crystals and polymorphs with IR spectroscopy. Primary amides as a case study
Authors of publication	Mukherjee, Arijit; Tothadi, Srinu; Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	4640
a	3.8348 ± 0.0009 Å
b	12.718 ± 0.003 Å
c	14.067 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	686.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0908
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210153.cif
180432	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/01.	7210153.cif
87045	2013-07-13	cif/ Adding structures of 7210153, 7210154, 7210155, 7210156 via cif-deposit CGI script.	7210153.cif