Crystallography Open Database

Information card for entry 7227179

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Structure parameters

Formula	C7 H7 N O2
Calculated formula	C7 H7 N O2
SMILES	c1(ccc(cc1)N)C(=O)O
Title of publication	Growing single crystals of small molecules by thermal recrystallization, a viable option even for minute amounts of material?
Authors of publication	Nievergelt, Philipp P.; Spingler, Bernhard
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	142
a	18.5413 ± 0.0003 Å
b	3.77083 ± 0.00007 Å
c	18.5858 ± 0.0003 Å
α	90°
β	93.6727 ± 0.0017°
γ	90°
Cell volume	1296.78 ± 0.04 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 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	0.0614
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227179.cif
191575	2017-02-04	cif/ Updating files of 7227179, 7227180, 7227181 Original log message: Adding full bibliography for 7227179--7227181.cif.	7227179.cif
188728	2016-11-29	cif/ Adding structures of 7227179, 7227180, 7227181 via cif-deposit CGI script.	7227179.cif