Crystallography Open Database

Information card for entry 4124339

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Structure parameters

Formula	C26 H52 B2 O7
Calculated formula	C26 H52 B2 O7
SMILES	O[C@H]1C(C[C@@H](B2OC(C(O2)(C)C)(C)C)[C@@H](B2OC(C(O2)(C)C)(C)C)C1)(C)C.OC(C)(C(O)(C)C)C.O[C@@H]1C(C[C@H](B2OC(C(O2)(C)C)(C)C)[C@H](B2OC(C(O2)(C)C)(C)C)C1)(C)C.OC(C)(C(O)(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	10.8734 ± 0.0006 Å
b	12.5634 ± 0.0007 Å
c	21.8982 ± 0.0012 Å
α	90°
β	96.059 ± 0.004°
γ	90°
Cell volume	2974.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
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.	4124339.cif
154241	2015-09-04	cif/ Adding structures of 4124339 via cif-deposit CGI script.	4124339.cif