Crystallography Open Database

Information card for entry 7121994

7121993 << 7121994 >> 7121995

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Coordinates	7121994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Br N O2
Calculated formula	C14 H10 Br N O2
Title of publication	Experimental and computational studies on H<sub>2</sub>O-promoted, Rh-catalyzed transient-ligand-free ortho-C(sp<sup>2</sup>)-H amidation of benzaldehydes with dioxazolones.
Authors of publication	Ding, Jun; Jiang, Wei; Bai, He-Yuan; Ding, Tong-Mei; Gao, Dafang; Bao, Xiaoguang; Zhang, Shu-Yu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	64
Pages of publication	8889 - 8892
a	3.8787 ± 0.0001 Å
b	13.3741 ± 0.0004 Å
c	26.3417 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1366.45 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.2012
Weighted residual factors for all reflections included in the refinement	0.2048
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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
228236 (current)	2019-11-17	cif/ Updating files of 7121994, 7121995 Original log message: Adding full bibliography for 7121994--7121995.cif.	7121994.cif
209136	2018-07-20	cif/ Adding structures of 7121994, 7121995 via cif-deposit CGI script.	7121994.cif