Crystallography Open Database

Information card for entry 2203322

2203321 << 2203322 >> 2203323

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Structure parameters

Chemical name	(+)-cis-1-Acetyl-4-[4-[[(2R,4S)-2-(2,4-dichloro-phenyl) -2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine,
Formula	C26 H28 Cl2 N4 O4
Calculated formula	C26 H28 Cl2 N4 O4
SMILES	Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1
Title of publication	(+)-<i>cis</i>-1-Acetyl-4-(4-{[(2<i>R</i>,4<i>S</i>)-2-(2,4-dichlorophenyl)-2-(1<i>H</i>-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine [(2<i>R</i>,4<i>S</i>)-(+)-ketoconazole]
Authors of publication	Oswald M. Peeters; Norbert M. Blaton; John G. Gerber; Joseph Gal
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	3
Pages of publication	o367 - o369
a	10.374 ± 0.0005 Å
b	10.8633 ± 0.0007 Å
c	13.2251 ± 0.0004 Å
α	67.725 ± 0.003°
β	79.262 ± 0.004°
γ	65.743 ± 0.004°
Cell volume	1256.6 ± 0.12 Å³
Cell temperature	293 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for all reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections	1.05
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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