Crystallography Open Database

Information card for entry 4513784

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Structure parameters

Common name	CJ802
Formula	C27 H38 B Br O3
Calculated formula	C27 H38 B Br O3
SMILES	Brc1ccccc1[C@H](B1OC(C(C)(C)O1)(C)C)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Title of publication	Copper-Catalyzed Borylative Aromatization of p-Quinone Methides: Enantioselective Synthesis of Dibenzylic Boronates.
Authors of publication	Jarava-Barrera, Carlos; Parra, Alejandro; López, Aurora; Cruz-Acosta, Fabio; Collado-Sanz, Daniel; Cárdenas, Diego J; Tortosa, Mariola
Journal of publication	ACS catalysis
Year of publication	2016
Journal volume	6
Journal issue	1
Pages of publication	442 - 446
a	13.3911 ± 0.0003 Å
b	13.3911 ± 0.0003 Å
c	26.1903 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	4067.28 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
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.	4513784.cif
182489	2016-05-04	cif/ Updating files of 4513784 Original log message: Adding full bibliography for 4513784.cif.	4513784.cif
175765	2016-02-04	cif/ Updating files of 4513784 Original log message: Adding full bibliography for 4513784.cif.	4513784.cif
171805	2016-01-01	cif/ Adding structures of 4513784 via cif-deposit CGI script.	4513784.cif