Crystallography Open Database

Information card for entry 4124336

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Structure parameters

Formula	C35 H43 N O5 S Si
Calculated formula	C35 H43 N O5 S Si
SMILES	S(=O)(=O)(N1c2c([C@H]3CCCc4c(C(=C(C(=O)OCC)[C@H]13)O[Si](C)(C)C(C)(C)C)cccc4)cccc2)c1ccc(cc1)C
Title of publication	An Arylative Ring Expansion Cascade of Fused Cyclobutenes via Short-Lived Intermediates with Planar Chirality.
Authors of publication	Arichi, Norihito; Yamada, Ken-Ichi; Yamaoka, Yousuke; Takasu, Kiyosei
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	30
Pages of publication	9579 - 9582
a	10.0449 ± 0.0007 Å
b	14.7417 ± 0.001 Å
c	22.01 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3259.2 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
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	0.0307
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124336.cif
154238	2015-09-04	cif/ Adding structures of 4124336 via cif-deposit CGI script.	4124336.cif