Crystallography Open Database

Information card for entry 4516170

Preview

Coordinates	4516170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38 N2 O6 S2
Calculated formula	C48 H38 N2 O6 S2
SMILES	S1(=O)(=O)N2[C@@H]3Oc4c(C[C@@H]3[C@H](C=C2c2c1cccc2)c1ccccc1)cccc4.S1(=O)(=O)N2[C@@H]3Oc4c(C[C@@H]3[C@H](C=C2c2c1cccc2)c1ccccc1)cccc4
Title of publication	Diversified Synthesis of Chiral Chromane-Containing Polyheterocyclic Compounds via Asymmetric Organocatalytic Cascade Reactions.
Authors of publication	Chen, Ying-Han; Li, De-Hai; Liu, Yan-Kai
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	12
Pages of publication	16615 - 16625
a	11.977 ± 0.0015 Å
b	11.977 ± 0.0015 Å
c	47.127 ± 0.012 Å
α	90°
β	90°
γ	120°
Cell volume	5854.6 ± 1.8 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
226161 (current)	2019-11-10	cif/ Adding structures of 4516170 via cif-deposit CGI script.	4516170.cif