Crystallography Open Database

Information card for entry 8104647

Preview

Coordinates	8104647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 N2 O9
Calculated formula	C39 H38 N2 O9
SMILES	O=C(N1c2c([C@]3(C1=O)[C@H]1Oc4ccccc4C(=O)[C@@H]1C[C@]1([C@@H]3C(=O)OC(C)(C)C)c3c(N(C1=O)C(=O)OC(C)(C)C)cccc3)cccc2)C.O=C(N1c2c([C@@]3(C1=O)[C@@H]1Oc4ccccc4C(=O)[C@H]1C[C@@]1([C@H]3C(=O)OC(C)(C)C)c3c(N(C1=O)C(=O)OC(C)(C)C)cccc3)cccc2)C
Title of publication	Synthesis and crystal structure of di-tert-butyl 1″-acetyl-2,2″,9′-trioxo-4a′,9a′-dihydro-1′H,3′H,9′H-dispiro[indoline-3,2′-xanthene-4′,3″-indoline]-1,3′-dicarboxylate, C39H38N2O9
Authors of publication	Li, Wu-Wu; Liu, Xiong-Li; Li, Xiao-Peng; Zheng, Hao-Nan; Weng, A-Tong; Feng, Ling-Ying; Liu, Lu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	995 - 997
a	9.9846 ± 0.0006 Å
b	31.4308 ± 0.0013 Å
c	11.5739 ± 0.0006 Å
α	90°
β	110.712 ± 0.007°
γ	90°
Cell volume	3397.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0911
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
273475 (current)	2022-03-07	cif/ Adding structures of 8104647 via cif-deposit CGI script.	8104647.cif