Crystallography Open Database

Information card for entry 8104884

Preview

Coordinates	8104884.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	<i>ortho</i>-anisaldehyde
Chemical name	2-methoyx benzaldehyde
Formula	C8 H8 O2
Calculated formula	C8 H8 O2
SMILES	O=Cc1c(OC)cccc1
Title of publication	Crystal structure of ortho-methoxy benzaldehyde, C8H8O2 – a second polymorph and deposition of 3D coordinates
Authors of publication	Maritz, Marius; 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	65 - 67
a	10.9521 ± 0.0005 Å
b	10.9521 ± 0.0005 Å
c	23.3014 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2795 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
273999 (current)	2022-03-25	cif/ Adding structures of 8104884 via cif-deposit CGI script.	8104884.cif