Crystallography Open Database

Information card for entry 7156922

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Structure parameters

Formula	C29 H33 N O5 S
Calculated formula	C29 H33 N O5 S
Title of publication	Organocatalytic [4 + 2] cyclizations of para-quinone methide derivatives with isocyanates.
Authors of publication	Cheng, Yu-Chun; Wang, Cong-Shuai; Li, Tian-Zhen; Gao, Feng; Jiao, Yinchun; Shi, Feng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	27
Pages of publication	6662 - 6670
a	10.9129 ± 0.0011 Å
b	13.7709 ± 0.0013 Å
c	18.7714 ± 0.0018 Å
α	90°
β	102.244 ± 0.001°
γ	90°
Cell volume	2756.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.091
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1737
Weighted residual factors for all reflections included in the refinement	0.1973
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7156922.cif
225066	2019-11-08	cif/ Updating files of 7156922 Original log message: Adding full bibliography for 7156922.cif.	7156922.cif
216046	2019-06-18	cif/ Adding structures of 7156922 via cif-deposit CGI script.	7156922.cif