Crystallography Open Database

Information card for entry 8104694

Preview

Coordinates	8104694.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7-hydroxy-2,4-dimethoxy-9,10-dihydrophenanthrene
Formula	C16 H16 O3
Calculated formula	C16 H16 O3
SMILES	O(C)c1cc(OC)c2c3ccc(O)cc3CCc2c1
Title of publication	Crystal structure of 7-hydroxy-2,4-dimethoxy-9,10-dihydrophenanthrene from Arundina graminifolia, C16H16O3
Authors of publication	Zhang, Xing-Yu; Chen, Wei-chi; Liu, Mei-Feng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	729 - 730
a	8.548 ± 0.003 Å
b	13.426 ± 0.004 Å
c	11.369 ± 0.003 Å
α	90°
β	103.093 ± 0.004°
γ	90°
Cell volume	1270.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
273555 (current)	2022-03-09	cif/ Adding structures of 8104694 via cif-deposit CGI script.	8104694.cif