Crystallography Open Database

Information card for entry 8101884

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Coordinates	8101884.cif
External links	ChemSpider; PubChem

Structure parameters

Chemical name	3S,4S,5R,6S,7R-5-amino-6-(tert-butyldimethylsiloxy)-7-(tert- butyldimethylsiloxymethyl)-3-hydroxymethyl-2,2-dimethyloxepan-4-ol
Formula	C22 H49 N O5 Si2
Calculated formula	C22 H49 N O5 Si2
SMILES	[Si](O[C@H]1[C@H](N)[C@@H](O)[C@@H](C(O[C@@H]1CO[Si](C)(C)C(C)(C)C)(C)C)CO)(C)(C)C(C)(C)C
Title of publication	Crystal structure of 3R,4S,5R,6S,7R-5-amino-6-(tert-butyldimethylsiloxy)- 7-(tert-butyldimethylsiloxymethyl)-3-hydroxymethyl-2,2-dimethyloxepan- 4-ol, C~22~H~49~NO~5~Si~2~
Authors of publication	Al-Harrasi, A.; Brüdgam, I.; Hartl, H.; Reißig, H.-U.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	2
Pages of publication	131 - 132
a	10.5288 ± 0.0018 Å
b	8.1518 ± 0.0014 Å
c	16.554 ± 0.003 Å
α	90°
β	98.015 ± 0.004°
γ	90°
Cell volume	1406.9 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1696
Weighted residual factors for all reflections included in the refinement	0.1879
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8101884.cif
202018	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8101884.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101884.cif
107948	2014-03-25	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101884.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101884.cif
12623	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101884 via cif-deposit CGI script.	8101884.cif