Crystallography Open Database

Information card for entry 2237656

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Structure parameters

Chemical name	Bis{(<i>R</i>)-1-(3-aminosulfonyl-4-methoxyphenyl)-<i>N</i>-[2-(2-ethoxyphenoxy)ethyl]propan-2-aminium} adipate tetrahydrate
Formula	C46 H74 N4 O18 S2
Calculated formula	C46 H74 N4 O18 S2
SMILES	[O-]C(=O)CCCCC(=O)[O-].S(=O)(=O)(N)c1c(OC)ccc(c1)C[C@H]([NH2+]CCOc1ccccc1OCC)C.S(=O)(=O)(N)c1c(OC)ccc(c1)C[C@H]([NH2+]CCOc1ccccc1OCC)C.O.O.O.O
Title of publication	Bis{(<i>R</i>)-1-(3-aminosulfonyl-4-methoxyphenyl)-<i>N</i>-[2-(2-ethoxyphenoxy)ethyl]propan-2-aminium} adipate tetrahydrate
Authors of publication	Ham, Zoran; Meden, Anton; Kasunič, Marta
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	4
Pages of publication	o516 - o517
a	10.4595 ± 0.0002 Å
b	11.902 ± 0.0003 Å
c	12.6423 ± 0.0003 Å
α	69.439 ± 0.001°
β	70.466 ± 0.001°
γ	67.058 ± 0.001°
Cell volume	1320.95 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0667
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
201979 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2237656.cif 2237656.hkl
181298	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/76.	2237656.cif 2237656.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237656.cif 2237656.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237656.cif 2237656.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237656.cif 2237656.hkl
85402	2013-05-07	cif/ Adding structures of 2237656 via cif-deposit CGI script.	2237656.cif