Crystallography Open Database

Information card for entry 4514620

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Structure parameters

Formula	C21 H25 B O2
Calculated formula	C21 H25 B O2
SMILES	[C@H]1(C[C@H](c2ccccc12)B1OC(C(C)(C)O1)(C)C)c1ccccc1.[C@@H]1(C[C@@H](c2ccccc12)B1OC(C(C)(C)O1)(C)C)c1ccccc1
Title of publication	Remote, Diastereoselective Cobalt-Catalyzed Alkene Isomerization–Hydroboration: Access to Stereodefined 1,3-Difunctionalized Indanes
Authors of publication	Léonard, Nadia G.; Palmer, W. Neil; Friedfeld, Max R.; Bezdek, Máté J.; Chirik, Paul J.
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	10
Pages of publication	9034
a	10.2291 ± 0.0006 Å
b	13.3412 ± 0.0007 Å
c	13.527 ± 0.0007 Å
α	87.464 ± 0.002°
β	88.582 ± 0.002°
γ	80.599 ± 0.002°
Cell volume	1819.14 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514620.cif
219805	2019-10-28	cif/ Adding structures of 4514620 via cif-deposit CGI script.	4514620.cif