Crystallography Open Database

Information card for entry 1505672

Preview

Coordinates	1505672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H29 Cl N4 O4
Calculated formula	C16 H29 Cl N4 O4
SMILES	[Cl-].O=C(Nc1cccc(c1N)C(=O)N)C1CC[NH+](CCC)CC1.O.O
Title of publication	Process Development for ABT-472, a Benzimidazole PARP Inhibitor
Authors of publication	Barkalow, Jufang H.; Breting, Jeffrey; Gaede, Bruce J.; Haight, Anthony R.; Henry, Rodger; Kotecki, Brian; Mei, Jianzhang; Pearl, Kurt B.; Tedrow, Jason S.; Viswanath, Shekhar K.
Journal of publication	Organic Process Research & Development
Year of publication	2007
Journal volume	11
Journal issue	4
Pages of publication	693
a	30.683 ± 0.005 Å
b	30.683 ± 0.005 Å
c	8.352 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7863 ± 3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505672.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	1505672.cif
46747	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 1505672 via cif-deposit CGI script.	1505672.cif