Crystallography Open Database

Information card for entry 1554795

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Coordinates	1554795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H23 Br F3 N2 O3
Calculated formula	C36 H23 Br F3 N2 O3
SMILES	Brc1cc2[C@@]3([C@@]4(C(=O)c5ccccc5O4)[C@@H]([C@@H](C(F)(F)F)N3)c3cccc4c3cccc4)C(=O)N(c2cc1)Cc1ccccc1
Title of publication	Highly efficient enantioselective synthesis of bispiro[benzofuran-oxindole-pyrrolidine]s through organocatalytic cycloaddition
Authors of publication	Li, Boyu; Gao, Fengyun; Feng, Xing; Sun, Mengmeng; Guo, Yifei; Wen, Dongwa; Deng, Yabo; Huang, Jinqi; Wang, Kairong; Yan, Wenjin
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	10
Pages of publication	1567
a	11.6434 ± 0.0005 Å
b	14.186 ± 0.0005 Å
c	17.6525 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2915.72 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0321
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238123 (current)	2019-11-24	cif/ Adding structures of 1554795 via cif-deposit CGI script.	1554795.cif