Crystallography Open Database

Information card for entry 7127566

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Structure parameters

Formula	C27 H21 Cl N2 O4
Calculated formula	C27 H21 Cl N2 O4
SMILES	Clc1cc2N3OC(=O)[C@@](NC(=O)c4ccccc4)([C@]3(C(=O)c2cc1)C1CC1)Cc1ccccc1.Clc1cc2N3OC(=O)[C@](NC(=O)c4ccccc4)([C@@]3(C(=O)c2cc1)C1CC1)Cc1ccccc1
Title of publication	Catalytic asymmetric formal [3+2] cycloaddition of isatogens with azlactones to construct indolin-3-one derivatives.
Authors of publication	Xie, Lihua; Li, Yi; Dong, Shunxi; Feng, Xiaoming; Liu, Xiaohua
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	2
Pages of publication	239 - 242
a	11.6645 ± 0.0007 Å
b	10.8473 ± 0.0007 Å
c	18.382 ± 0.0011 Å
α	90°
β	97.004 ± 0.004°
γ	90°
Cell volume	2308.5 ± 0.2 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1384
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2334
Weighted residual factors for all reflections included in the refinement	0.2974
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7127566.cif
261541	2021-02-05	cif/ Updating files of 7127566 Original log message: Adding full bibliography for 7127566.cif.	7127566.cif
259847	2020-12-13	cif/ Adding structures of 7127566 via cif-deposit CGI script.	7127566.cif