Crystallography Open Database

Information card for entry 1505033

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Structure parameters

Formula	C28 H35 N O6
Calculated formula	C28 H35 N O6
SMILES	O1[C@@H]2OC(O[C@@H]2[C@@H](OCc2ccccc2)[C@H]1[C@@H]1N(CC[C@@H]1C(=O)OCC)Cc1ccccc1)(C)C
Title of publication	Synthesis of 1-deoxy-1-hydroxymethyl- and 1-deoxy-1-epi-hydroxymethyl castanospermine as new potential immunomodulating agents.
Authors of publication	Vyavahare, Vinod P.; Chakraborty, Chaitali; Maity, Biswanath; Chattopadhyay, Subrata; Puranik, Vedavati G.; Dhavale, Dilip D.
Journal of publication	Journal of medicinal chemistry
Year of publication	2007
Journal volume	50
Journal issue	22
Pages of publication	5519 - 5523
a	8.6763 ± 0.0005 Å
b	14.897 ± 0.0009 Å
c	20.9747 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2711 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1195
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505033.cif
176729	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 1.	1505033.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505033.cif
45290	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505033 via cif-deposit CGI script.	1505033.cif