Crystallography Open Database

Information card for entry 4033243

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Structure parameters

Formula	C17 H35 Cl O4 Si2
Calculated formula	C17 H35 Cl O4 Si2
SMILES	Cl[C@@H]1[C@H](O[Si](C(C)(C)C)(C)C)[C@H](OC1=O)CO[Si](C(C)(C)C)(C)C
Title of publication	Synthesis of (2S)-2-Chloro-2-fluororibolactone via Stereoselective Electrophilic Fluorination.
Authors of publication	De Schutter, Coralie; Sari, Ozkan; Coats, Steven J.; Amblard, Franck; Schinazi, Raymond F.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13171 - 13178
a	6.097 ± 0.0003 Å
b	25.7082 ± 0.0011 Å
c	7.423 ± 0.0003 Å
α	90°
β	110.555 ± 0.005°
γ	90°
Cell volume	1089.43 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033243.cif
204799	2018-01-06	cif/ Updating files of 4033242, 4033243 Original log message: Adding full bibliography for 4033242--4033243.cif.	4033243.cif
203949	2017-12-05	cif/ Adding structures of 4033243 via cif-deposit CGI script.	4033243.cif