Crystallography Open Database

Information card for entry 2018518

2018517 << 2018518 >> 2018519

Preview

Coordinates	2018518.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(11-hydroxy-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]diazepin-5-yl)-2- {4-[3-(1<i>H</i>-imidazol-1-yl)propyl]piperidin-1-yl}ethanone ethanol monosolvate
Formula	C28 H35 N5 O3
Calculated formula	C28 H35 N5 O3
Title of publication	Two dibenzodiazepinone molecules with dissimilar dimeric associations and apparent different tautomeric forms
Authors of publication	Keller, Max; Bhadbhade, Mohan M.; Read, Roger W.
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	6
Pages of publication	o240 - o246
a	8.7319 ± 0.0008 Å
b	16.0343 ± 0.0016 Å
c	19.2802 ± 0.0018 Å
α	93.029 ± 0.005°
β	95.427 ± 0.005°
γ	93.662 ± 0.005°
Cell volume	2677.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2457
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.1878
Weighted residual factors for all reflections included in the refinement	0.2699
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018518.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018518.cif
61981	2012-07-05	cif/ Adding structures of 2018517, 2018518 via cif-deposit CGI script.	2018518.cif