Crystallography Open Database

Information card for entry 8106968

Preview

Coordinates	8106968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O3
Calculated formula	C16 H17 N O3
SMILES	O=C(Nc1ccccc1)CCc1ccc(O)c(OC)c1
Title of publication	Crystal structure of 3-(4-hydroxy-3-methoxyphenyl)-N-phenylpropanamide, C16H17NO3
Authors of publication	Mierina, Inese; Gudelis, Emilis; Stepanovs, Dmitrijs; Jure, Mara; Mishnev, Anatoly; Kolympadi, Maria; Marković, Dean
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	657 - 659
a	7.9882 ± 0.0002 Å
b	11.4053 ± 0.0003 Å
c	16.2381 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1479.42 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.079
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
282019 (current)	2023-03-23	cif/ Adding structures of 8106968 via cif-deposit CGI script.	8106968.cif