Crystallography Open Database

Information card for entry 7158314

Preview

Coordinates	7158314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H34 N4 O
Calculated formula	C43 H32 N4 O
Title of publication	Construction of a spiro[pyrazolone-4,2'-pyridoindole] scaffold <i>via</i> a [3 + 3] cycloaddition of 2-indolylmethanol with a 4-aminopyrazolone-derived azomethine ylide.
Authors of publication	Nawaz, Shah; Huang, Yue; Bao, Xiaoze; Wei, Shiqiang; Wei, Xingfu; Qu, Jingping; Wang, Baomin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	39
Pages of publication	8530 - 8538
a	18.8089 ± 0.0013 Å
b	17.8043 ± 0.0012 Å
c	21.9597 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	7353.8 ± 0.9 Å³
Cell temperature	220 K
Ambient diffraction temperature	220 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	0.0889
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
270503 (current)	2021-11-06	cif/ Updating files of 7158314 Original log message: Adding full bibliography for 7158314.cif.	7158314.cif
269237	2021-09-22	cif/ Adding structures of 7158314 via cif-deposit CGI script.	7158314.cif