Crystallography Open Database

Information card for entry 1570699

Preview

Coordinates	1570699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 F2 N3 O2
Calculated formula	C33 H31 F2 N3 O2
SMILES	Fc1cc(F)cc([C@@H](N=C(c2ccccc2)c2ccccc2)[C@]23CC(=O)N([C@H]2N(c2c3cccc2)C)C)c1.OC.Fc1cc(F)cc([C@H](N=C(c2ccccc2)c2ccccc2)[C@@]23CC(=O)N([C@@H]2N(c2c3cccc2)C)C)c1.OC
Title of publication	Efficient construction of functionalized pyrroloindolines through cascade radical cyclization/intermolecular coupling.
Authors of publication	Jiang, Yonggang; Liu, Dongxiang; Zhang, Lening; Qin, Cuirong; Li, Hui; Yang, Haitao; Walsh, Patrick J.; Yang, Xiaodong
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	6
Pages of publication	2205 - 2210
a	10.1447 ± 0.0005 Å
b	26.4984 ± 0.0013 Å
c	10.7233 ± 0.0004 Å
α	90°
β	106.691 ± 0.002°
γ	90°
Cell volume	2761.2 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
290121 (current)	2024-03-04	cif/ Updating files of 1570698, 1570699 Original log message: Adding full bibliography for 1570698--1570699.cif.	1570699.cif
288683	2024-01-05	cif/ Adding structures of 1570698, 1570699 via cif-deposit CGI script.	1570699.cif