Crystallography Open Database

Information card for entry 7210155

Preview

Coordinates	7210155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 N2 O6
Calculated formula	C26 H22 N2 O6
SMILES	c1nccc(c1)/C=C/c1ccncc1.C(=O)(c1ccc(cc1)O)O.C(=O)(c1ccc(O)cc1)O
Title of publication	Synthon identification in co-crystals and polymorphs with IR spectroscopy. Primary amides as a case study
Authors of publication	Mukherjee, Arijit; Tothadi, Srinu; Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	4640
a	3.908 ± 0.0006 Å
b	23.78 ± 0.004 Å
c	11.839 ± 0.002 Å
α	90°
β	100.833 ± 0.009°
γ	90°
Cell volume	1080.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
180432 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/01.	7210155.cif
87045	2013-07-13	cif/ Adding structures of 7210153, 7210154, 7210155, 7210156 via cif-deposit CGI script.	7210155.cif