Crystallography Open Database

Information card for entry 8104734

Preview

Coordinates	8104734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O2
Calculated formula	C20 H19 N O2
SMILES	O1[C@@]23CN([C@@H](c4c5ccccc5ccc4)C)C(=O)[C@@H]3C[C@H]1C=C2
Title of publication	The crystal structure of 2-[(R)-1-(naphthalen-1-yl)ethyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one, C19H20NO2
Authors of publication	Geng, Yi-Ding; Gong, Yi-Xia; Zhou, Shu-Jing; Wang, Gui-Yan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	857 - 859
a	6.6936 ± 0.0004 Å
b	8.8892 ± 0.0006 Å
c	13.2577 ± 0.0008 Å
α	90°
β	97.74 ± 0.001°
γ	90°
Cell volume	781.66 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
273645 (current)	2022-03-11	cif/ Adding structures of 8104734 via cif-deposit CGI script.	8104734.cif