Crystallography Open Database

Information card for entry 2020298

2020297 << 2020298 >> 2020299

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Structure parameters

Chemical name	9α,21-Dichloro-11β,17α-dihydroxy-16α-methyl-3,20-dioxodipregna-1,4-dien-17-yl furan-2-carboxylate monohydrate
Formula	C27 H32 Cl2 O7
Calculated formula	C27 H32 Cl2 O7
SMILES	Cl[C@]12[C@@H](CCC3=CC(=O)C=C[C@]13C)[C@H]1[C@](C[C@@H]2O)([C@](OC(=O)c2occc2)([C@@H](C1)C)C(=O)CCl)C.O
Title of publication	Mometasone furoate revisited, or how did the hydrate get in the bottle?
Authors of publication	Müller, Peter
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	12
a	7.2367 ± 0.0006 Å
b	8.4193 ± 0.0006 Å
c	11.7507 ± 0.0008 Å
α	73.617 ± 0.005°
β	85.522 ± 0.006°
γ	69.492 ± 0.005°
Cell volume	643.17 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181872 (current)	2016-04-06	hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02	2020298.cif 2020298.hkl
170373	2015-11-18	cif/ hkl/ Adding structures of 2020298 via cif-deposit CGI script.	2020298.cif 2020298.hkl