Crystallography Open Database

Information card for entry 7060723

Preview

Coordinates	7060723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 N O9
Calculated formula	C36 H31 N O9
SMILES	O=C(OC(C)(C)C)[C@@H]1C2(C(=O)c3c(cccc3)C2=O)[C@H]2[C@@H](Oc3c(C2=O)cc(OC)cc3)[C@]21C(=O)N(c1c2cc(cc1)C)C(=O)C.O(c1ccc2O[C@H]3[C@H](C(=O)c2c1)C1([C@@H]([C@@]23c3cc(ccc3N(C(=O)C)C2=O)C)C(=O)OC(C)(C)C)C(=O)c2c(C1=O)cccc2)C
Title of publication	Chromone‒indanedione reactant: a bifunctional 3C synthon for diastereoselective construction of skeleton-diversified bispiro-[chromanocyclopentane-oxindole-indanedione]
Authors of publication	Zhou, Wei; Li, Zheng; Tian, You-Ping; Han, Xiao-Xue; Liu, Xiong-Li
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	28
Pages of publication	12356 - 12361
a	18.9979 ± 0.0008 Å
b	13.7617 ± 0.0004 Å
c	25.5949 ± 0.0016 Å
α	90°
β	104.624 ± 0.006°
γ	90°
Cell volume	6474.8 ± 0.6 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 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	0.1194
Residual factor for significantly intense reflections	0.0926
Weighted residual factors for significantly intense reflections	0.2345
Weighted residual factors for all reflections included in the refinement	0.2529
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268846 (current)	2021-09-06	cif/ Updating files of 7060723, 7060724 Original log message: Adding full bibliography for 7060723--7060724.cif.	7060723.cif
266388	2021-06-11	cif/ Adding structures of 7060723, 7060724 via cif-deposit CGI script.	7060723.cif