Crystallography Open Database

Information card for entry 1554741

Preview

Coordinates	1554741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H37.5 N4 O9
Calculated formula	C40 H37.5 N4 O9
SMILES	O=C1N(c2c(cccc2)[C@@]21C[C@@H]1[C@H](Oc3c(C1=O)cc(cc3)C)[C@@H](c1onc(c1N(=O)=O)C)[C@]12C(=O)N(c2ccc(cc12)C)CC)C(=O)OC(C)(C)C
Title of publication	Bifunctional oxindole-chromone 4C building block directed asymmetric synthesis of bispirocyclic hexahydroxanthones featuring five contiguous stereocenters and two side-by-side oxindoles
Authors of publication	Liu, Xiong-Li; Gong, Yi; Chen, Shuang; Zuo, Xiong; Yao, Zhen; Zhou, Ying
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	10
Pages of publication	1603
a	29.1304 ± 0.0003 Å
b	17.2687 ± 0.0001 Å
c	17.7328 ± 0.0001 Å
α	90°
β	103.665 ± 0.001°
γ	90°
Cell volume	8667.88 ± 0.12 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1481
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
238091 (current)	2019-11-24	cif/ Adding structures of 1554740, 1554741 via cif-deposit CGI script.	1554741.cif