Crystallography Open Database

Information card for entry 4027879

Preview

Coordinates	4027879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H48 N O S
Calculated formula	C34 H47 N O S
SMILES	s1c2c(nc1O[C@@H]1CC3=CC[C@@H]4[C@@H]([C@]3(CC1)C)CC[C@]1([C@H]4CC[C@@H]1[C@@H](CCCC(C)C)C)C)cccc2
Title of publication	Synthesis of Glycoconjugate Benzothiazoles via Cleavage of Benzotriazole Ring
Authors of publication	Dhananjay Kumar; Amrita Mishra; Bhuwan B. Mishra; Subrato Bhattacharya; Vinod K. Tiwari
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	899 - 909
a	9.475 ± 0.005 Å
b	11.821 ± 0.005 Å
c	13.921 ± 0.005 Å
α	90 ± 0.005°
β	101.921 ± 0.005°
γ	90 ± 0.005°
Cell volume	1525.6 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1464
Residual factor for significantly intense reflections	0.0939
Weighted residual factors for significantly intense reflections	0.2198
Weighted residual factors for all reflections included in the refinement	0.2762
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178457 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78.	4027879.cif
93926	2014-01-21	cif/ Adding structures of 4027879 via cif-deposit CGI script.	4027879.cif