Crystallography Open Database

Information card for entry 7157416

Preview

Coordinates	7157416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O2
Calculated formula	C21 H23 N O2
Title of publication	Rh-Catalyzed C-H activation/intramolecular condensation for the construction of benzo[f]pyrazolo[1,5-a][1,3]diazepines.
Authors of publication	Ning, Yi; He, Xinwei; Zuo, Youpeng; Wang, Jian; Tang, Qiang; Xie, Mengqing; Li, Ruxue; Shang, Yongjia
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	15
Pages of publication	2893 - 2901
a	13.583 ± 0.003 Å
b	8.561 ± 0.002 Å
c	15.116 ± 0.003 Å
α	90°
β	97.03 ± 0.03°
γ	90°
Cell volume	1744.5 ± 0.7 Å³
Cell temperature	298.15 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
251734 (current)	2020-05-05	cif/ Updating files of 7157416, 7157417 Original log message: Adding full bibliography for 7157416--7157417.cif.	7157416.cif
249603	2020-03-21	cif/ Adding structures of 7157416, 7157417 via cif-deposit CGI script.	7157416.cif