Crystallography Open Database

Information card for entry 1544356

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Structure parameters

Formula	C33 H46 Br N O5 Si
Calculated formula	C33 H46 Br N O5 Si
SMILES	Brc1ccc(CNC(=O)[C@@H]2[C@H](CC(=C[C@H]2[C@H](O)c2ccccc2)O[Si](C(C)C)(C(C)C)C(C)C)C(=O)OCC)cc1
Title of publication	Stereodivergent, Diels–Alder-initiated organocascades employing α,β-unsaturated acylammonium salts: scope, mechanism, and application
Authors of publication	Abbasov, Mikail E.; Hudson, Brandi M.; Tantillo, Dean J.; Romo, Daniel
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1511
a	9.091 ± 0.0003 Å
b	18.1061 ± 0.0007 Å
c	20.6924 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3406 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110.15 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	0.0423
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544356.cif
191510	2017-02-04	cif/ Updating files of 1544356 Original log message: Adding full bibliography for 1544356.cif.	1544356.cif
187575	2016-10-26	cif/ Adding structures of 1544356 via cif-deposit CGI script.	1544356.cif