Crystallography Open Database

Information card for entry 1549869

Preview

Coordinates	1549869.cif
Structure factors	1549869.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(2<i>S</i>,3<i>S</i>)-2-Azaniumyl-4-[(1<i>S</i>,4a<i>S</i>,4b<i>S</i>,6<i>S</i>,7<i>S</i>,8a<i>S</i>,10a<i>S</i>)-6,7-dihydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-3-methoxybutanoate‒methanol‒water (1/1/1)
Formula	C25 H47 N O7
Calculated formula	C25 H47 N O7
SMILES	OC.O.C1([C@@H]([C@H](C[C@@]2([C@@H]1CC[C@@]1([C@@H]2CC=C([C@@H]1C[C@@H]([C@@H](C(=O)[O-])[NH3+])OC)C)C)C)O)O)(C)C
Title of publication	(2<i>S</i>,3<i>S</i>)-2-Azaniumyl-4-[(1<i>S</i>,4a<i>S</i>,4b<i>S</i>,6<i>S</i>,7<i>S</i>,8a<i>S</i>,10a<i>S</i>)-6,7-dihydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-3-methoxybutanoate‒methanol‒water (1/1/1)
Authors of publication	Eitel, Michael; Schollmeyer, Dieter; Gross, Harald; Koch, Pierre
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	8
Pages of publication	x181194
a	7.9093 ± 0.0002 Å
b	13.3712 ± 0.0004 Å
c	25.3669 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2682.72 ± 0.13 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
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	0.069
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
210292 (current)	2018-09-01	cif/ hkl/ Adding structures of 1549869 via cif-deposit CGI script.	1549869.cif 1549869.hkl