Crystallography Open Database

Information card for entry 8104880

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Coordinates	8104880.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DL-α-(Methylaminomethyl)benzyl alcohol
Chemical name	DL-α-(Methylaminomethyl)benzyl alcohol
Formula	C9 H13 N O
Calculated formula	C9 H13 N O
SMILES	OC(c1ccccc1)CNC
Title of publication	Crystal structure of DL-α-(methylaminomethyl)benzyl alcohol, C9H13NO
Authors of publication	Manana, Pholani; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	51 - 53
a	29.554 ± 0.004 Å
b	7.493 ± 0.0011 Å
c	8.28 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1833.6 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0994
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273995 (current)	2022-03-25	cif/ Adding structures of 8104880 via cif-deposit CGI script.	8104880.cif