Crystallography Open Database

Information card for entry 7126952

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Structure parameters

Formula	C50 H82 B2 F8 N4 Ni O10
Calculated formula	C50 H82 B2 F8 N4 Ni O10
Title of publication	Nickel(II)-catalyzed asymmetric thio-Claisen rearrangement of α-diazo pyrazoleamides with thioindoles.
Authors of publication	Yang, Wei; Lin, Xiaobin; Zhang, Yongyan; Cao, Weidi; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	69
Pages of publication	10002 - 10005
a	11.548 ± 0.0004 Å
b	22.1219 ± 0.0007 Å
c	22.729 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5806.4 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183.29 K
Number of distinct elements	7
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	0.06
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7126952.cif
255957	2020-09-06	cif/ Updating files of 7126952, 7126953, 7126954 Original log message: Adding full bibliography for 7126952--7126954.cif.	7126952.cif
254487	2020-07-23	cif/ Adding structures of 7126952, 7126953, 7126954 via cif-deposit CGI script.	7126952.cif