Crystallography Open Database

Information card for entry 4104996

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Structure parameters

Formula	C15 H19 N O
Calculated formula	C15 H19 N O
SMILES	C1CC[C@@]2(C[C@H]1[C@@H](C)C(=N2)c1ccccc1)O.C1CC[C@]2(C[C@@H]1[C@H](C)C(=N2)c1ccccc1)O
Title of publication	Mn(III)-Mediated Reactions of Cyclopropanols with Vinyl Azides: Synthesis of Pyridine and 2-Azabicyclo[3.3.1]non-2-en-1-ol Derivatives
Authors of publication	Yi-Feng Wang; Shunsuke Chiba
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	12570 - 12572
a	20.9491 ± 0.0008 Å
b	11.4791 ± 0.0004 Å
c	12.8044 ± 0.0005 Å
α	90°
β	124.361 ± 0.002°
γ	90°
Cell volume	2541.84 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104996.cif
178795	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49.	4104996.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104996.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104996.cif
30173	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104996 via cif-deposit CGI script.	4104996.cif