Crystallography Open Database

Information card for entry 1546302

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Structure parameters

Formula	C23 H21 Cl O4
Calculated formula	C23 H21 Cl O4
SMILES	Clc1ccc([C@H]2[C@@]3(Oc4c(C3=O)cccc4)C(=CC2)C(=O)OC(C)(C)C)cc1
Title of publication	Catalyst-controlled regioselectivity in phosphine catalysis: synthesis of spirocyclic benzofuranones via regiodivergent [3+2] annulations of aurones and an allenoateαα
Authors of publication	Ni, Huanzhen; Yu, Zhaoyuan; Yao, Weijun; Lan, Yu; Ullah, Nisar; Lu, Yixin
Journal of publication	Chem. Sci.
Year of publication	2017
a	11.0876 ± 0.0005 Å
b	13.0214 ± 0.0006 Å
c	28.1322 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4061.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0273
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546302.cif
197753	2017-06-13	cif/ Adding structures of 1546301, 1546302 via cif-deposit CGI script.	1546302.cif