Crystallography Open Database

Information card for entry 7108479

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Structure parameters

Formula	C27 H35 B O6 S2
Calculated formula	C27 H35 B O6 S2
SMILES	B1(OC(C(O1)(C)C)(C)C)CC1CCC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC\1=C/C
Title of publication	Pd-catalyzed borylative cyclisation of 1,7-enynes
Authors of publication	Diego Cardenas; Elena Bunuel; Virtudes Pardo-Rodriguez; Daniel Collado-Sanz
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	10517
a	12.4977 ± 0.0005 Å
b	20.3568 ± 0.0008 Å
c	10.5584 ± 0.0005 Å
α	90°
β	96.757 ± 0.002°
γ	90°
Cell volume	2667.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1278
Residual factor for significantly intense reflections	0.0952
Weighted residual factors for significantly intense reflections	0.2551
Weighted residual factors for all reflections included in the refinement	0.2907
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7108479.cif
180188	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/84.	7108479.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7108479.cif
67730	2012-10-03	cif/ Adding structures of 7108478, 7108479 via cif-deposit CGI script.	7108479.cif