Crystallography Open Database

Information card for entry 1544164

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Structure parameters

Formula	C32 H38 B N3 O
Calculated formula	C32 H38 B N3 O
SMILES	O[C@H]([C@@H](N(Cc1ccccc1)Cc1ccccc1)B1Nc2c3c(N1)cccc3ccc2)CCCCCC.O[C@@H]([C@H](N(Cc1ccccc1)Cc1ccccc1)B1Nc2c3c(N1)cccc3ccc2)CCCCCC
Title of publication	Copper-Catalyzed Regio- and Stereoselective Aminoboration of Alkenylboronates.
Authors of publication	Nishikawa, Daiki; Hirano, Koji; Miura, Masahiro
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	4856 - 4859
a	17.022 ± 0.018 Å
b	8.362 ± 0.009 Å
c	19.77 ± 0.02 Å
α	90°
β	95.585 ± 0.011°
γ	90°
Cell volume	2801 ± 5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
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	0.2839
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1941
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544164.cif
187977	2016-11-06	cif/ Updating files of 1544164, 1544165 Original log message: Adding full bibliography for 1544164--1544165.cif.	1544164.cif
186662	2016-09-21	cif/ Adding structures of 1544164 via cif-deposit CGI script.	1544164.cif