Crystallography Open Database

Information card for entry 1555324

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Structure parameters

Formula	C51 H53 Cl2 N5 O3
Calculated formula	C51 H53 Cl2 N5 O3
SMILES	c12cc(ccc1N(C(=O)C12C(=C2C(=C(/C(=N\c3c(cccc3C)C)N2c2c(cccc2C)C)Nc2c(cccc2C)C)N1c1c(cccc1C)C)C(=O)OCC)C)C.C(Cl)Cl
Title of publication	Indium(III) Chloride-Catalyzed Isocyanide Insertion Reaction to Construct Complex Spirooxindole.
Authors of publication	Tian, Yaming; Tian, Lumin; He, Xiang; Li, Chunju; Jia, Xueshun; Li, Jian
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	19
Pages of publication	4874 - 4877
a	11.813 ± 0.009 Å
b	18.382 ± 0.014 Å
c	21.241 ± 0.016 Å
α	90°
β	92.944 ± 0.011°
γ	90°
Cell volume	4606 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1909
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.2468
Weighted residual factors for all reflections included in the refinement	0.3239
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555324.cif
238482	2019-11-24	cif/ Adding structures of 1555324 via cif-deposit CGI script.	1555324.cif