Crystallography Open Database

Information card for entry 4120230

4120229 << 4120230 >> 4120231

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Structure parameters

Formula	C30 H30 O4
Calculated formula	C30 H30 O4
Title of publication	Asymmetric Cascade Annulation Based on Enantioselective Oxa-Diels-Alder Cycloaddition of in Situ Generated Isochromenyliums by Cooperative Binary Catalysis of Pd(OAc)2 and (S)-Trip
Authors of publication	Shu-Yan Yu; Hao Zhang; Yang Gao; Lei Mo; Shaozhong Wang; Zhu-Jun Yao
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	11402 - 11407
a	10.174 Å
b	11.562 Å
c	20.412 Å
α	90°
β	90°
γ	90°
Cell volume	2401.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0723
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1695
Weighted residual factors for all reflections included in the refinement	0.1923
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4120230.cif
178979	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/02.	4120230.cif
105874	2014-03-13	cif/ Adding structures of 4120230 via cif-deposit CGI script.	4120230.cif