Crystallography Open Database

Information card for entry 1558530

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Structure parameters

Formula	C27 H34 B F2 N O2 S
Calculated formula	C27 H34 B F2 N O2 S
SMILES	S([C@@H]1[C@@H]2[N+]3([B]4(OC(C(O4)(C)C)(C)C)[C@]1(C[C@@H]3CC2)c1ccccc1)Cc1ccccc1)C(F)F.S([C@H]1[C@H]2[N+]3([B]4(OC(C(O4)(C)C)(C)C)[C@@]1(C[C@H]3CC2)c1ccccc1)Cc1ccccc1)C(F)F
Title of publication	Electrophilic Fluoroalkylthiolation Induced Diastereoselective and Stereospecific 1,2-Metalate Migration of Alkenylboronate Complexes
Authors of publication	Shen, Feng; Lv, Long; Shen, Qilong
Journal of publication	Chemical Science
Year of publication	2020
a	29.1214 ± 0.0007 Å
b	10.5552 ± 0.0002 Å
c	17.3216 ± 0.0004 Å
α	90°
β	104.072 ± 0.001°
γ	90°
Cell volume	5164.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1459
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558530.cif
254096	2020-07-08	cif/ Adding structures of 1558530 via cif-deposit CGI script.	1558530.cif