Crystallography Open Database

Information card for entry 8107014

Preview

Coordinates	8107014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 N2 O2
Calculated formula	C11 H14 N2 O2
SMILES	C1(=O)[C@@](c2c(ccnc2)N1)(C(C)(C)C)O
Title of publication	Crystal structure of 3-tert-butyl-3-hydroxy-1,3-dihydro-2H-pyrrolo[3,2-c]pyridin-2-one, C11H14N2O2
Authors of publication	El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alanazi, Saud A.; Kariuki, Benson M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	809 - 810
a	7.5411 ± 0.0002 Å
b	11.5148 ± 0.0002 Å
c	12.537 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1088.64 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0323
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282252 (current)	2023-04-04	cif/ Adding structures of 8107014 via cif-deposit CGI script.	8107014.cif