Crystallography Open Database

Information card for entry 8104887

Preview

Coordinates	8104887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 Cl N3 O7
Calculated formula	C36 H32 Cl N3 O7
SMILES	c12ccccc1O[C@H]1[C@H](C2=O)C[C@]2([C@@H]([C@]31C(=O)N(c1c3cc(cc1)Cl)C(=O)C)C(=O)OC(C)(C)C)C(=NN(C2=O)c1ccccc1)C
Title of publication	Synthesis and crystal structure of tert-butyl (2′R,3R,3′R,4a′R,9a′S)-1-acetyl-5-chloro-3″-methyl-2,5″,9′-trioxo-1″-phenyl-1″,4a′,5″,9a′-tetrahydro-1′H,3′H,9′H-dispiro[indoline-3,4′-xanthene-2′,4″-pyrazole]-3′-carboxylate, C36H32ClN3O7
Authors of publication	Li, Wu-Wu; Gu, Yuan-Zi; Cao, Lei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	77 - 80
a	11.4608 ± 0.0005 Å
b	12.1489 ± 0.0005 Å
c	23.1684 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3225.9 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
274023 (current)	2022-03-28	cif/ Adding structures of 8104887 via cif-deposit CGI script.	8104887.cif