Crystallography Open Database

Information card for entry 4026699

Preview

Coordinates	4026699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N O2
Calculated formula	C11 H13 N O2
SMILES	N1[C@H]2[C@H](O)CO[C@H](C2)c2c1cccc2
Title of publication	Lewis Acid Catalyzed Cyclization of Glycals/2-Deoxy-d-ribose with Arylamines: Additional Findings on Product Structure and Reaction Diastereoselectivity
Authors of publication	Chengtang Du; Fulong Li; Xuefeng Zhang; Wenxiang Hu; Qizheng Yao; Ao Zhang
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8833 - 8839
a	5.983 ± 0.0004 Å
b	5.983 ± 0.0004 Å
c	46.449 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	1439.94 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	1.309
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
178445 (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 4/02/66.	4026699.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026699.cif
40774	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026699 via cif-deposit CGI script.	4026699.cif