Crystallography Open Database

Information card for entry 4102235

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Structure parameters

Formula	C17 H19 N O
Calculated formula	C17 H19 N O
SMILES	[C@@H]1(CCC[C@]2(c3cc(ccc3CC[C@H]12)C#N)C)C=O
Title of publication	Enantioselective Polyene Cyclization via Organo-SOMO Catalysis
Authors of publication	Sebastian Rendler; David W. C. MacMillan
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	5027 - 5029
a	7.7406 ± 0.0006 Å
b	25.5147 ± 0.0018 Å
c	14.5225 ± 0.0011 Å
α	90°
β	91.63 ± 0.003°
γ	90°
Cell volume	2867 ± 0.4 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 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	0.12
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.1914
Weighted residual factors for all reflections included in the refinement	0.2158
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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.	4102235.cif
178768	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 4/10/22.	4102235.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102235.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102235.cif
25093	2011-09-09	../uploads/cif-deposit/cod/cif Adding structures of 4102235 via cif-deposit CGI script.	4102235.cif