Crystallography Open Database

Information card for entry 7112106

Preview

Coordinates	7112106.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AZ12576722, AZ SBBG: 2006-10-306
Chemical name	(4R)-4-(4-bromophenyl)-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
Formula	C18 H18 Br N O2
Calculated formula	C18 H18 Br N O2
SMILES	Brc1ccc([C@H]2N(C(=O)C2(C)C)c2ccc(OC)cc2)cc1
Title of publication	Identification and optimisation of 3,3-dimethyl-azetidin-2-ones as potent and selective inhibitors of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1)
Authors of publication	McCoull, William; Augustin, Martin; Blake, Caroline; Ertan, Anne; Kilgour, Elaine; Krapp, Stephan; Moore, Jane E.; Newcombe, Nicholas J.; Packer, Martin J.; Rees, Amanda; Revill, John; Scott, James S.; Selmi, Nidhal; Gerhardt, Stefan; Ogg, Derek J.; Steinbacher, Stefan; Whittamore, Paul R. O.
Journal of publication	MedChemComm
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	57
a	5.975 ± 0.0002 Å
b	11.69 ± 0.0003 Å
c	23.785 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1661.33 ± 0.08 Å³
Cell temperature	200 K
Number of distinct elements	5
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	0.0549
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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