Crystallography Open Database

Information card for entry 4026698

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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)c2ccccc12
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	12.9125 ± 0.0015 Å
b	6.3682 ± 0.0008 Å
c	13.7532 ± 0.0017 Å
α	90°
β	117.733 ± 0.002°
γ	90°
Cell volume	1001 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026698.cif
178445	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.	4026698.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026698.cif
40773	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026698 via cif-deposit CGI script.	4026698.cif