Crystallography Open Database

Information card for entry 7157417

Preview

Coordinates	7157417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N3 O
Calculated formula	C18 H19 N3 O
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	7.2409 ± 0.0013 Å
b	19.433 ± 0.004 Å
c	10.923 ± 0.002 Å
α	90°
β	95.667 ± 0.002°
γ	90°
Cell volume	1529.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	7157417.cif
249603	2020-03-21	cif/ Adding structures of 7157416, 7157417 via cif-deposit CGI script.	7157417.cif