Crystallography Open Database

Information card for entry 2236815

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Structure parameters

Chemical name	(25<i>R</i>)-6α-Hydroxy-5α-spirostan-3β-yl tosylate
Formula	C34 H50 O6 S
Calculated formula	C34 H50 O6 S
SMILES	C1C[C@@H](C[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@]1(CC[C@H](CO1)C)O2)C)O)OS(=O)(=O)c1ccc(cc1)C
Title of publication	(25<i>R</i>)-6α-Hydroxy-5α-spirostan-3β-yl tosylate
Authors of publication	Fernández-Herrera, María A.; Sandoval-Ramírez, Jesús; Bernès, Sylvain; Rodríguez-Acosta, Maricela; Hernández Linares, María-Guadalupe
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	12
Pages of publication	o3413 - o3414
a	6.7653 ± 0.0008 Å
b	12.2856 ± 0.0011 Å
c	37.943 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3153.7 ± 0.6 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 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	0.0471
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	2236815.cif 2236815.hkl
181290	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 2/23/68.	2236815.cif 2236815.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.	2236815.cif 2236815.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236815.cif 2236815.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2236815.cif 2236815.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2236815.cif 2236815.hkl
71065	2013-01-18	cif/ Adding structures of 2236815 via cif-deposit CGI script.	2236815.cif