Crystallography Open Database

Information card for entry 1518274

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Structure parameters

Formula	C18 H28 Br N O4 S Si
Calculated formula	C18 H28 Br N O4 S Si
SMILES	c1(ccc(cc1)C)S(=O)(=O)N1C(=O)[C@H](C[C@H]1CO[Si](C)(C)C(C)(C)C)Br
Title of publication	Robust Synthesis of N-Sulfonylazetidine Building Blocks via Ring Contraction of α-Bromo N-Sulfonylpyrrolidinones.
Authors of publication	Kern, Nicolas; Felten, Anne-Sophie; Weibel, Jean-Marc; Pale, Patrick; Blanc, Aurélien
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	6104
a	7.0702 ± 0.0006 Å
b	12.6435 ± 0.0005 Å
c	12.345 ± 0.001 Å
α	90°
β	95.852 ± 0.003°
γ	90°
Cell volume	1097.79 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518274.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518274.cif
131550	2015-02-08	cif/ Updating files of 1518273, 1518274 Original log message: Adding full bibliography for 1518273--1518274.cif.	1518274.cif
127464	2014-11-16	cif/ Adding structures of 1518274 via cif-deposit CGI script.	1518274.cif