Crystallography Open Database

Information card for entry 7158077

Preview

Coordinates	7158077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H32 N2 O
Calculated formula	C43 H32 N2 O
SMILES	C(=C=C(C1(C(=O)N(N=C1c1ccccc1)c1ccccc1)Cc1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Acid-catalyzed allenylation of pyrazolones with propargyl alcohols.
Authors of publication	Zhang, Wande; Wei, Shiqiang; Qu, Jingping; Wang, Baomin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	22
Pages of publication	4992 - 5001
a	10.1304 ± 0.0012 Å
b	16.9245 ± 0.0019 Å
c	19.35 ± 0.002 Å
α	90°
β	92.357 ± 0.005°
γ	90°
Cell volume	3314.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1053
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
267232 (current)	2021-07-05	cif/ Updating files of 7158077 Original log message: Adding full bibliography for 7158077.cif.	7158077.cif
265164	2021-05-13	cif/ Adding structures of 7158077 via cif-deposit CGI script.	7158077.cif