Crystallography Open Database

Information card for entry 1542350

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Structure parameters

Formula	C21 H24 B N
Calculated formula	C21 H24 B N
SMILES	[B]12([n]3c(C=C1c1ccccc1)cccc3)C1CCCC2CCC1
Title of publication	Pyridyl Directed Catalyst-Free trans-Hydroboration of Internal Alkynes.
Authors of publication	Yuan, Kang; Suzuki, Naoya; Mellerup, Soren K.; Wang, Xiang; Yamaguchi, Shigehiro; Wang, Suning
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	720 - 723
a	7.5492 ± 0.0003 Å
b	15.7188 ± 0.0008 Å
c	13.8319 ± 0.0007 Å
α	90°
β	95.749 ± 0.004°
γ	90°
Cell volume	1633.1 ± 0.13 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1079
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
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.	1542350.cif
177440	2016-03-04	cif/ Updating files of 1542347, 1542348, 1542349, 1542350, 1542351 Original log message: Adding full bibliography for 1542347--1542351.cif.	1542350.cif
175380	2016-02-02	cif/ Adding structures of 1542347, 1542348, 1542349, 1542350, 1542351 via cif-deposit CGI script.	1542350.cif