Crystallography Open Database

Information card for entry 1553449

Preview

Coordinates	1553449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H25 N O6
Calculated formula	C32 H25 N O5.955
SMILES	c12ccccc1[C@@]1(C(=O)N2C)C(=C[C@@H]([C@@]1(C#CCOCc1ccccc1)C(=O)[O-])c1ccccc1)C(=O)OC
Title of publication	α-Regioselective [3 + 2] annulations with Morita‒Baylis‒Hillman carbonates of isatins and 2-nitro-1,3-enynes
Authors of publication	Ran, Guang-Yao; Wang, Pan; Du, Wei; Chen, Ying-Chun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	7
Pages of publication	861
a	9.02156 ± 0.00013 Å
b	9.44417 ± 0.00011 Å
c	30.948 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2636.81 ± 0.06 Å³
Cell temperature	291.29 ± 0.1 K
Ambient diffraction temperature	291.29 ± 0.1 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	0.0536
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1478
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
235009 (current)	2019-11-23	cif/ Adding structures of 1553449 via cif-deposit CGI script.	1553449.cif