Crystallography Open Database

Information card for entry 8106129

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Coordinates	8106129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O3
Calculated formula	C16 H17 N O3
Title of publication	Crystal Structure of 3-((3-hydroxybenzyl)ammonio)-3-phenylpropanoate, C16H17NO3
Authors of publication	Wang, Wan-Wan; Chen, Xing-Ying; Wu, Wei-Na
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	2
Pages of publication	289 - 290
a	10.347 ± 0.0003 Å
b	7.9347 ± 0.0002 Å
c	17.0947 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1403.48 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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