Crystallography Open Database

Information card for entry 2311268

Preview

Structure parameters

Formula	C16 H20 N2 O
Calculated formula	C16 H20 N2 O
SMILES	CN[C@@H]1Cc2c[nH]c3cccc([C@H]1/C=C(C)/CO)c23
Title of publication	Use of intensity quotients and differences in absolute structure refinement.
Authors of publication	Parsons, Simon; Flack, Howard D.; Wagner, Trixie
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2013
Journal volume	69
Journal issue	Pt 3
Pages of publication	249 - 259
a	8.695 ± 0.003 Å
b	10.114 ± 0.003 Å
c	15.544 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1367 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0251
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311268.cif
245744	2019-12-25	cif/ Adding structures of 2311268 via cif-deposit CGI script.	2311268.cif