Crystallography Open Database

Information card for entry 7223804

Preview

Coordinates	7223804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H17 N3 O
Calculated formula	C11 H17 N3 O
SMILES	O=C(NCCN(C)C)c1ccc(N)cc1
Title of publication	Comparative Study of dG Affinity vs.DNA Methylation Modulating Properties of Side Chain Derivatives of Procainamide: Insight into its DNA Hypomethylating Effect
Authors of publication	Gawade, Rupesh Liladhar; Chakravarty, Debamitra K.; Debgupta, Joyashish; Sangtani, Ekta; Narawade, Santosh; Gonnade, Rajesh G.; Puranik, Vedavati G.; Deobagkar, Deepti D.
Journal of publication	RSC Adv.
Year of publication	2016
a	5.9755 ± 0.0003 Å
b	13.1272 ± 0.0008 Å
c	14.4992 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1137.34 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
173682 (current)	2016-01-08	cif/ Adding structures of 7223802, 7223803, 7223804, 7223805, 7223806, 7223807 via cif-deposit CGI script.	7223804.cif