Crystallography Open Database

Information card for entry 4037871

Preview

Coordinates	4037871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 Br F3 N2 O3
Calculated formula	C29 H26 Br F3 N2 O3
SMILES	Brc1ccc(/C(=C(\NC(=O)c2ccccc2)C(=O)N2CCCC2)C[C@](O)(C(F)(F)F)c2ccccc2)cc1
Title of publication	Organocatalytic Asymmetric Hetero-Diels-Alder Reaction of in-situ Generated Dienes: Access to α,β-Unsaturated δ-Lactones Featuring CF3-Substituted Quaternary Stereocenter.
Authors of publication	Joshi, Harshit; Yadav, Ankit; Das, Arko; Singh, Vinod K.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	10.6343 ± 0.0005 Å
b	11.7382 ± 0.0005 Å
c	20.6645 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2579.5 ± 0.2 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
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	0.0375
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
247325 (current)	2020-01-29	cif/ Adding structures of 4037871 via cif-deposit CGI script.	4037871.cif