Crystallography Open Database

Information card for entry 7121995

7121994 << 7121995 >> 7121996

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Coordinates	7121995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 N O2
Calculated formula	C18 H13 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	11.6111 ± 0.0003 Å
b	8.5608 ± 0.0002 Å
c	26.6519 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2649.21 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	7121995.cif
209136	2018-07-20	cif/ Adding structures of 7121994, 7121995 via cif-deposit CGI script.	7121995.cif