Crystallography Open Database

Information card for entry 4109523

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Structure parameters

Formula	C42 H60 N4 O11 Si
Calculated formula	C42 H60 N4 O11 Si
SMILES	[Si](CC1=C(O[C@H]2OC[C@@H]3C([C@]2(CC3)C)(C)C)C(=O)[C@]([NH+]2CCOCC2)([C@H]1c1ccccc1)C)(C(C)C)(C(C)C)C(C)C.N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-]
Title of publication	Asymmetric Amine-Intercepted Nazarov Cyclization
Authors of publication	Francis Dhoro; Tor E. Kristensen; Vegar Stockmann; Glenn P. A. Yap; Marcus A. Tius
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7256 - 7257
a	12.583 ± 0.004 Å
b	16.903 ± 0.006 Å
c	19.953 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4244 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4109523.cif
178841	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 4/10/95.	4109523.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109523.cif
58300	2012-05-28	cif/ Adding structures of 4109523 via cif-deposit CGI script.	4109523.cif