Crystallography Open Database

Information card for entry 4516169

Preview

Coordinates	4516169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 N O5 S
Calculated formula	C33 H29 N O5 S
SMILES	S1(=O)(=O)N2[C@@](OC)([C@@H]3[C@@H](C[C@@H]2CC(=O)c2ccccc2)c2c(O[C@H]3c3ccccc3)cccc2)c2c1cccc2
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	10.4125 ± 0.0008 Å
b	7.9214 ± 0.0006 Å
c	17.1706 ± 0.0013 Å
α	90°
β	100.71 ± 0.001°
γ	90°
Cell volume	1391.59 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
226160 (current)	2019-11-10	cif/ Adding structures of 4516169 via cif-deposit CGI script.	4516169.cif