Crystallography Open Database

Information card for entry 2234853

Preview

Coordinates	2234853.cif
Structure factors	2234853.hkl
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Chemical name	[(3a<i>S</i>,5a<i>R</i>,8a<i>R</i>,8b<i>S</i>)-2,2,7,7-Tetramethyltetrahydro- 3a<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-3a-yl]methyl (<i>R</i>)-<i>N</i>-(1-phenylethyl)sulfamate
Formula	C20 H29 N O8 S
Calculated formula	C20 H29 N O8 S
SMILES	S(=O)(=O)(OC[C@]12OC[C@H]3OC(O[C@H]3[C@@H]2OC(O1)(C)C)(C)C)N[C@@H](c1ccccc1)C
Title of publication	[(3a<i>S</i>,5a<i>R</i>,8a<i>R</i>,8b<i>S</i>)-2,2,7,7-Tetramethyltetrahydro-3a<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-3a-yl]methyl (<i>R</i>)-<i>N</i>-(1-phenylethyl)sulfamate
Authors of publication	Xie, Meng; Shen, Si-Si; Chen, Bao-Feng; Sha, Yu
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	5
Pages of publication	o1581
a	9.5733 ± 0.0009 Å
b	15.0134 ± 0.0014 Å
c	15.9462 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2291.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.052
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2234853.cif 2234853.hkl
201979	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.	2234853.cif 2234853.hkl
181270	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 2/23/48.	2234853.cif 2234853.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.	2234853.cif 2234853.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2234853.cif 2234853.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.	2234853.cif 2234853.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2234853.cif 2234853.hkl
60359	2012-06-14	cif/ Adding structures of 2234853 via cif-deposit CGI script.	2234853.cif