Crystallography Open Database

Information card for entry 1550257

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Structure parameters

Formula	C30 H41 B N2 O2
Calculated formula	C30 H41 B N2 O2
SMILES	O(C(=O)[C@H](Cc1ccccc1)[BH2]=C1N(C=CN1C)C)[C@H]1[C@H](C(c2ccccc2)(C)C)CC[C@H](C1)C
Title of publication	Reductive α-borylation of α,β-unsaturated esters using NHC-BH3 activated by I2 as a metal-free route to α-boryl esters.
Authors of publication	Radcliffe, James; Fasano, Valerio; Adams, Ralph W.; You, Peiran; Ingleson, Michael James
Journal of publication	Chemical Science
Year of publication	2019
a	9.1072 ± 0.0001 Å
b	15.5083 ± 0.0002 Å
c	9.6094 ± 0.0001 Å
α	90°
β	95.872 ± 0.001°
γ	90°
Cell volume	1350.08 ± 0.03 Å³
Cell temperature	149.9 ± 0.2 K
Ambient diffraction temperature	149.9 ± 0.2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550257.cif
212049	2018-11-20	cif/ Adding structures of 1550255, 1550256, 1550257, 1550258, 1550259, 1550260 via cif-deposit CGI script.	1550257.cif