Crystallography Open Database

Information card for entry 2241375

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Structure parameters

Chemical name	3-<i>O</i>-Benzyl-4(<i>R</i>)-<i>C</i>-(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)-1,2-<i>O</i>-isopropylidene-α-<i>D</i>-erythrofuranose
Formula	C23 H25 N3 O4
Calculated formula	C23 H25 N3 O4
SMILES	O1[C@H]2[C@@H]([C@@H]([C@H]1c1cn(nn1)Cc1ccccc1)OCc1ccccc1)OC(O2)(C)C
Title of publication	Crystal structure of 3-<i>O</i>-benzyl-4(<i>R</i>)-<i>C</i>-(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)-1,2-<i>O</i>-isopropylidene-α-<small>D</small>-erythrofuranose
Authors of publication	Semjonovs, Nikita; Rjabovs, Vitalijs; Stepanovs, Dmitrijs; Turks, Maris
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	1542 - 1544
a	9.5276 ± 0.0002 Å
b	10.003 ± 0.0002 Å
c	21.9495 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2091.89 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1217
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
181914 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13.	2241375.cif 2241375.hkl
170607	2015-11-29	cif/ hkl/ Adding structures of 2241375 via cif-deposit CGI script.	2241375.cif 2241375.hkl