Crystallography Open Database

Information card for entry 7226111

Preview

Coordinates	7226111.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1H-Chromene
Chemical name	ethyl 2-amino-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
Formula	C17 H18 N2 O5
Calculated formula	C17 H18 N2 O5
SMILES	O1C(=C([C@@H](c2c1cccc2)[C@H](C#N)C(=O)OCC)C(=O)OCC)N.O1C(=C([C@H](c2c1cccc2)[C@@H](C#N)C(=O)OCC)C(=O)OCC)N
Title of publication	Manipulating the proton transfer process in molecular complexes: synthesis and spectroscopic studies.
Authors of publication	Panja, Sumit Kumar; Dwivedi, Nidhi; Saha, Satyen
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	31
Pages of publication	21600 - 21609
a	9.271 ± 0.005 Å
b	8.507 ± 0.005 Å
c	21.337 ± 0.005 Å
α	90 ± 0.005°
β	93.69 ± 0.005°
γ	90 ± 0.005°
Cell volume	1679.3 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.146
Residual factor for significantly intense reflections	0.0876
Weighted residual factors for significantly intense reflections	0.236
Weighted residual factors for all reflections included in the refinement	0.2815
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
184814 (current)	2016-08-04	cif/ Adding structures of 7226109, 7226110, 7226111 via cif-deposit CGI script.	7226111.cif