Crystallography Open Database

Information card for entry 7157736

Preview

Coordinates	7157736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 N O3
Calculated formula	C25 H19 N O3
SMILES	O1c2c(C(=O)[C@]3([C@H]4N(c5c(C3)cccc5)CCc3c4cccc3)C1=O)cccc2.O1c2c(C(=O)[C@@]3([C@@H]4N(c5c(C3)cccc5)CCc3c4cccc3)C1=O)cccc2
Title of publication	Catalyst-free construction of spiro [benzoquinolizidine-chromanones] <i>via</i> a tandem condensation/1,5-hydride transfer/cyclization process.
Authors of publication	Liu, Siyuan; Wang, Hang; Wang, Baomin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	43
Pages of publication	8839 - 8843
a	12.9152 ± 0.0018 Å
b	15.907 ± 0.002 Å
c	18.038 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3705.8 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0746
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7157736.cif
259622	2020-12-06	cif/ Updating files of 7157736 Original log message: Adding full bibliography for 7157736.cif.	7157736.cif
258417	2020-10-15	cif/ Adding structures of 7157736 via cif-deposit CGI script.	7157736.cif