Crystallography Open Database

Information card for entry 7230721

Preview

Coordinates	7230721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H35 Cl N3 O5.5
Calculated formula	C40 H35 Cl N3 O5.5
SMILES	[C@]1([C@@H](C(=C(c2ccc(cc2)C)N1c1ccc(cc1)OC)C(=O)c1ccc(cc1)N(=O)=O)c1ccc(cc1)C)(C)C(=O)Nc1cc(ccc1)Cl.[C@@]1([C@H](C(=C(c2ccc(cc2)C)N1c1ccc(cc1)OC)C(=O)c1ccc(cc1)N(=O)=O)c1ccc(cc1)C)(C)C(=O)Nc1cc(ccc1)Cl.O
Title of publication	Catalyst-free three-component synthesis of highly functionalized 2,3-dihydropyrroles
Authors of publication	Wang, Dong; Li, Linna; Feng, Hairong; Sun, Hua; Almeida-Veloso, Fabrice; Charavin, Marine; Yu, Peng; Désaubry, Laurent
Journal of publication	Green Chemistry
Year of publication	2018
Journal volume	20
Journal issue	12
Pages of publication	2775
a	21.758 ± 0.005 Å
b	50.304 ± 0.005 Å
c	13.416 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	14684 ± 7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7230721.cif
230124	2019-11-17	cif/ Updating files of 7230721, 7230722 Original log message: Adding full bibliography for 7230721--7230722.cif.	7230721.cif
207938	2018-05-23	cif/ Adding structures of 7230721, 7230722 via cif-deposit CGI script.	7230721.cif