Crystallography Open Database

Information card for entry 4515185

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Structure parameters

Formula	C31 H22 N2 O4 S
Calculated formula	C31 H22 N2 O4 S
SMILES	S(=O)(=O)(N1c2c(cccc2)C(=C(c2ccccc2)\CC(=O)c2ccc(cc2)C#N)\C1=O)c1ccc(cc1)C
Title of publication	Direct Construction of Acid-Responsive Poly(indolone)s through Multicomponent Tandem Polymerizations
Authors of publication	Qi, Chunxuan; Zheng, Chao; Hu, Rongrong; Tang, Ben Zhong
Journal of publication	ACS Macro Letters
Year of publication	2019
Pages of publication	569
a	9.0655 ± 0.0002 Å
b	10.1856 ± 0.0003 Å
c	27.0162 ± 0.0007 Å
α	90°
β	91.193 ± 0.002°
γ	90°
Cell volume	2494.07 ± 0.11 Å³
Cell temperature	107 ± 5 K
Ambient diffraction temperature	107 ± 5 K
Number of distinct elements	5
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	0.0647
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1574
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4515185.cif
220287	2019-10-28	cif/ Adding structures of 4515185 via cif-deposit CGI script.	4515185.cif