Crystallography Open Database

Information card for entry 1542641

Preview

Structure parameters

Formula	C26 H21 N O4 S
Calculated formula	C26 H21 N O4 S
SMILES	S1(=O)(=O)N=C([C@H]2[C@@H](C(=C[C@@H]2c2ccccc2)C(=O)OC)c2ccccc2)c2ccccc12.S1(=O)(=O)N=C([C@@H]2[C@H](C(=C[C@H]2c2ccccc2)C(=O)OC)c2ccccc2)c2ccccc12
Title of publication	α-Regioselective Asymmetric [3 + 2] Annulations of Morita-Baylis-Hillman Carbonates with Cyclic 1-Azadienes and Mechanism Elucidation.
Authors of publication	Wang, Kai-Kai; Jin, Tian; Huang, Xin; Ouyang, Qin; Du, Wei; Chen, Ying-Chun
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	872 - 875
a	15.5173 ± 0.0004 Å
b	9.24556 ± 0.00019 Å
c	15.6647 ± 0.0005 Å
α	90°
β	90.404 ± 0.002°
γ	90°
Cell volume	2247.3 ± 0.1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0762
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.2006
Weighted residual factors for all reflections included in the refinement	0.209
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 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.	1542641.cif
177297	2016-03-04	cif/ Adding structures of 1542641 via cif-deposit CGI script.	1542641.cif