Crystallography Open Database

Information card for entry 4124338

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Structure parameters

Formula	C30 H51 B O5 Si
Calculated formula	C30 H51 B O5 Si
SMILES	[Si](OC[C@@]1(CC[C@H](B2OC(C(O2)(C)C)(C)C)[C@@H]1c1cc(cc2OC(OCc12)(C)C)C)C)(C(C)(C)C)(C)C.[Si](OC[C@]1(CC[C@@H](B2OC(C(O2)(C)C)(C)C)[C@H]1c1cc(cc2OC(OCc12)(C)C)C)C)(C(C)(C)C)(C)C
Title of publication	Hydroxyl-Directed Cross-Coupling: A Scalable Synthesis of Debromohamigeran E and Other Targets of Interest.
Authors of publication	Blaisdell, Thomas P.; Morken, James P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	27
Pages of publication	8712 - 8715
a	7.9136 ± 0.0003 Å
b	12.6651 ± 0.0005 Å
c	16.0864 ± 0.0006 Å
α	97.994 ± 0.002°
β	103.127 ± 0.002°
γ	94.286 ± 0.002°
Cell volume	1545.42 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124338.cif
154240	2015-09-04	cif/ Adding structures of 4124338 via cif-deposit CGI script.	4124338.cif