Crystallography Open Database

Information card for entry 4512654

Preview

Coordinates	4512654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 N4 O2
Calculated formula	C29 H24 N4 O2
SMILES	O(c1c(c(C)cc(c2ccccc2)n1)C#N)CCCOc1c(c(C)cc(c2ccccc2)n1)C#N
Title of publication	Design and Synthesis of 2-Pyridone Based Flexible Dimers and Their Conformational Study through X-ray Diffraction and Density Functional Theory: Perspective of Cyclooxygenase-2 Inhibition
Authors of publication	Rai, Sunil K.; Khanam, Shaziya; Khanna, Ranjana S.; Tewari, Ashish K.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	3
Pages of publication	1430
a	15.2675 ± 0.0012 Å
b	11.6921 ± 0.0009 Å
c	13.8153 ± 0.001 Å
α	90°
β	102.428 ± 0.007°
γ	90°
Cell volume	2408.4 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
179674 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/26.	4512654.cif
134756	2015-04-04	cif/ Updating files of 4512653, 4512654, 4512655 Original log message: Adding full bibliography for 4512653--4512655.cif.	4512654.cif
131197	2015-02-06	cif/ Adding structures of 4512653, 4512654, 4512655 via cif-deposit CGI script.	4512654.cif