Crystallography Open Database

Information card for entry 4127819

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Structure parameters

Formula	C27 H34 B Cl N2 O4
Calculated formula	C27 H34 B Cl N2 O4
SMILES	[B@@H](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([C@@H](C(=O)OC)CC(=O)OC)Cl.[B@H](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([C@H](C(=O)OC)CC(=O)OC)Cl
Title of publication	Ring-Opening Reactions of NHC-Boriranes with In Situ Generated HCl: Synthesis of a New Class of NHC-Boralactones.
Authors of publication	Dai, Wen; Geib, Steven J.; Curran, Dennis P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	8
Pages of publication	3623 - 3629
a	10.2682 ± 0.0004 Å
b	25.7454 ± 0.0011 Å
c	10.526 ± 0.0005 Å
α	90°
β	96.999 ± 0.003°
γ	90°
Cell volume	2761.9 ± 0.2 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 K
Number of distinct elements	6
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	0.0673
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.394
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.	4127819.cif
220991	2019-11-02	cif/ Adding structures of 4127819 via cif-deposit CGI script.	4127819.cif