Crystallography Open Database

Information card for entry 1520686

1520685 << 1520686 >> 1520687

Preview

Coordinates	1520686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 N2 O6 S2
Calculated formula	C33 H30 N2 O6 S2
SMILES	S(=O)(=O)(NC1=C(CC(=C(N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1)C(=O)OC)c1ccccc1)c1ccc(cc1)C
Title of publication	Three-Component Functionalized Dihydropyridine Synthesis via a Formal Inverse Electron-Demand Hetero-Diels-Alder Reaction.
Authors of publication	Yan, Xiaonan; Ling, Fei; Zhang, Yuchen; Ma, Cheng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	3536 - 3539
a	10.7946 ± 0.0006 Å
b	12.4093 ± 0.0006 Å
c	13.1553 ± 0.0007 Å
α	76.627 ± 0.005°
β	68.739 ± 0.005°
γ	81.216 ± 0.004°
Cell volume	1593.12 ± 0.16 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
152917 (current)	2015-08-05	cif/ Updating files of 1520686 Original log message: Adding full bibliography for 1520686.cif.	1520686.cif
139724	2015-06-28	cif/ Adding structures of 1520686 via cif-deposit CGI script.	1520686.cif