Crystallography Open Database

Information card for entry 7157174

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Structure parameters

Formula	C20 H18 N2 O3
Calculated formula	C20 H18 N2 O3
Title of publication	Substituent-oriented C-N bond formation via N-H insertion or Wolff rearrangement of 5-aryl-1H-pyrazoles and diazo compounds
Authors of publication	Shang, Yongjia; Zuo, Youpeng; He, Xinwei; Ning, Yi; Tang, Qiang; Xie, Mengqing; Hu, Wangcheng
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2019
a	10.0547 ± 0.0013 Å
b	19.198 ± 0.003 Å
c	8.7595 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1690.8 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157174.cif
220582	2019-10-31	cif/ Adding structures of 7157174, 7157175, 7157176 via cif-deposit CGI script.	7157174.cif