Crystallography Open Database

Information card for entry 7122518

Preview

Coordinates	7122518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C1.91 H2.26 N0.52 O0.52
Calculated formula	C1.91304 H2.26087 N0.521739 O0.521739
Title of publication	One-step construction of molecular complexity by tert-butyl nitrite (TBN)-initiated cascade α,β-sp<sup>3</sup> C-H bond difunctionalization and C-N bond cleavage.
Authors of publication	He, Kaixuan; Li, Pengfei; Zhang, Shuwei; Chen, Qian; Ji, Honghe; Yuan, Yu; Jia, Xiaodong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	94
Pages of publication	13232 - 13235
a	5.8179 ± 0.001 Å
b	11.3981 ± 0.0019 Å
c	17.623 ± 0.003 Å
α	90°
β	92.653 ± 0.006°
γ	90°
Cell volume	1167.4 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.0906
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
228367 (current)	2019-11-17	cif/ Updating files of 7122518 Original log message: Adding full bibliography for 7122518.cif.	7122518.cif
211671	2018-10-27	cif/ Adding structures of 7122518 via cif-deposit CGI script.	7122518.cif