Crystallography Open Database

Information card for entry 7223724

Preview

Coordinates	7223724.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(4-Morpholinyl)-1H,3H-naphtho[1,8-cd]pyran-1-one, A
Formula	C16 H15 N O3
Calculated formula	C16 H15 N O3
SMILES	C1(=O)c2cccc3cccc(c23)C(N2CCOCC2)O1
Title of publication	Two modes of peri-interaction between an aldehyde group and a carboxylate anion in naphthalaldehydate salts
Authors of publication	Saritemur, Gizem; Nomen Miralles, Laura; Husson, Deborah; Pitak, Mateusz B.; Coles, Simon J.; Wallis, John D.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	948
a	8.6 ± 0.0004 Å
b	8.6685 ± 0.0004 Å
c	9.647 ± 0.0006 Å
α	101.959 ± 0.007°
β	106.112 ± 0.008°
γ	105.087 ± 0.007°
Cell volume	636.12 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175958 (current)	2016-02-05	cif/ Updating files of 7223717, 7223718, 7223719, 7223720, 7223721, 7223722, 7223723, 7223724 Original log message: Adding full bibliography for 7223717--7223724.cif.	7223724.cif
173490	2016-01-05	cif/ Adding structures of 7223717, 7223718, 7223719, 7223720, 7223721, 7223722, 7223723, 7223724 via cif-deposit CGI script.	7223724.cif