Crystallography Open Database

Information card for entry 4131317

Preview

Structure parameters

Formula	C25 H31 N O4 Si
Calculated formula	C25 H31 N O4 Si
SMILES	[C@H]1([C@H](CCCC1)C(=C)[Si](C)(C)C)[C@H](c1ccccc1)OC(=O)c1ccc(cc1)N(=O)=O.[C@@H]1([C@@H](CCCC1)C(=C)[Si](C)(C)C)[C@@H](c1ccccc1)OC(=O)c1ccc(cc1)N(=O)=O
Title of publication	Type II Anion Relay Chemistry: Conformational Constraints To Achieve Effective [1,5]-Vinyl Brook Rearrangements.
Authors of publication	Liu, Qi; Chen, Yu; Zhang, Xiao; Houk, K. N.; Liang, Yong; Smith, 3rd, Amos B
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	25
Pages of publication	8710 - 8717
a	7.309 ± 0.0005 Å
b	15.1112 ± 0.0011 Å
c	21.9523 ± 0.0016 Å
α	90°
β	90.131 ± 0.003°
γ	90°
Cell volume	2424.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131317.cif
241548	2019-11-25	cif/ Adding structures of 4131317 via cif-deposit CGI script.	4131317.cif