Crystallography Open Database

Information card for entry 1100671

Preview

Coordinates	1100671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Cl N O5
Calculated formula	C17 H14 Cl N O5
SMILES	Clc1cccc(COc2cc(=O)oc(c2)C)c1.O=C1NC(=O)C=C1
Title of publication	Crystal Structure of 1:1 Complex Crystal between 4-(3-Chlorobenzyloxy)-6-methyl-2-pyrone and Maleimide
Authors of publication	Shimo, Tetsuro; Kamimura, Kazutaka; Nogita, Rika; Yasutake, Mikio; Shinmyozu, Teruo; Somekawa, Kenichi
Journal of publication	Analytical Sciences: X-ray Structure Analysis Online
Year of publication	2003
Journal volume	19
Pages of publication	x43 - x44
a	7.181 ± 0.002 Å
b	11.123 ± 0.004 Å
c	11.686 ± 0.004 Å
α	65.101 ± 0.01°
β	87.6 ± 0.02°
γ	71.91 ± 0.009°
Cell volume	800.5 ± 0.4 Å³
Cell temperature	113.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.28
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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