Crystallography Open Database

Information card for entry 1545898

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Structure parameters

Formula	C22 H23 N O2 Si
Calculated formula	C22 H23 N O2 Si
SMILES	[Si](C1=C(C[C@@]2(C(=O)N(c3c2cccc3)C)C1=O)c1ccccc1)(C)(C)C
Title of publication	Rearrangement of an Intermediate Cyclopropyl Ketene in a Rh(II)-Catalyzed Formal [4 + 1]-Cycloaddition Employing Vinyl Ketenes as 1,4-Dipoles and Donor-Acceptor Metallocarbenes.
Authors of publication	Rodriguez, Kevin X.; Kaltwasser, Nicolai; Toni, Tiffany A.; Ashfeld, Brandon L.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	10
Pages of publication	2482 - 2485
a	9.3782 ± 0.0012 Å
b	11.6315 ± 0.0015 Å
c	17.149 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1870.7 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 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	0.0295
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1545898.cif
197480	2017-06-05	cif/ Updating files of 1545898 Original log message: Adding full bibliography for 1545898.cif.	1545898.cif
195854	2017-04-29	cif/ Adding structures of 1545898 via cif-deposit CGI script.	1545898.cif