Crystallography Open Database

Information card for entry 4514165

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Structure parameters

Common name	CS1JMG-P3B - 17SRA001
Formula	C29 H31 B O2
Calculated formula	C29 H31 B O2
SMILES	B1(OC(C(O1)(C)C)(C)C)C(=C(C/C=C/c1ccccc1)\c1ccccc1)\c1ccccc1
Title of publication	Synergistic Copper/Palladium Catalysis for the Regio- and Stereoselective Synthesis of Borylated Skipped Dienes
Authors of publication	Mateos, Jaime; Rivera-Chao, Eva; Fañanás-Mastral, Martín
Journal of publication	ACS Catalysis
Year of publication	2017
Pages of publication	5340
a	6.2288 ± 0.0012 Å
b	12.593 ± 0.003 Å
c	30.216 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2370.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1868
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1539
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
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.	4514165.cif
198759	2017-07-18	cif/ Adding structures of 4514165 via cif-deposit CGI script.	4514165.cif