Crystallography Open Database

Information card for entry 4035389

Preview

Coordinates	4035389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 Br N3 O5 S
Calculated formula	C29 H26 Br N3 O5 S
SMILES	Brc1c([C@@H]2N(S(=O)(=O)c3ccc(cc3)C)c3ccccc3[C@H](C=C)C32C(=O)N(C(=O)N(C3=O)C)C)cccc1
Title of publication	Diastereoselective and Enantioselective Synthesis of Barbiturate-Fused Spirotetrahydroquinolines via Chiral Palladium(0)/Ligand Complex Catalyzed [4 + 2] Cycloaddition of Vinyl Benzoxazinanones with Barbiturate-Based Olefins.
Authors of publication	Zhao, Hong-Wu; Feng, Ning-Ning; Guo, Jia-Ming; Du, Juan; Ding, Wan-Qiu; Wang, Li-Ru; Song, Xiu-Qing
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9291 - 9299
a	11.643 ± 0.002 Å
b	14.76 ± 0.003 Å
c	15.957 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2742.2 ± 0.9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 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	0.0648
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
226846 (current)	2019-11-11	cif/ Adding structures of 4035389 via cif-deposit CGI script.	4035389.cif