Crystallography Open Database

Information card for entry 4031517

Preview

Coordinates	4031517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2 O4
Calculated formula	C20 H22 N2 O4
SMILES	O=C1N(c2c([C@H]1CCNC=O)ccc(OC)c2)Cc1ccc(OC)cc1
Title of publication	Fates of imine intermediates in radical cyclizations ofN-sulfonylindoles and ene-sulfonamides
Authors of publication	Zhang, Hanmo; Hay, E. Ben; Geib, Stephen J.; Curran, Dennis P.
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2015
Journal volume	11
Pages of publication	1649
a	12.2554 ± 0.0003 Å
b	4.962 ± 0.0001 Å
c	15.2826 ± 0.0003 Å
α	90°
β	109.783 ± 0.001°
γ	90°
Cell volume	874.51 ± 0.03 Å³
Cell temperature	104 ± 2 K
Ambient diffraction temperature	104 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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