Crystallography Open Database

Information card for entry 1547357

Preview

Coordinates	1547357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 N2 O5 S2
Calculated formula	C25 H25 N2 O5 S2
SMILES	s1cccc1/C1=N/N(S(=O)(=O)c2ccc(cc2)C)C(=O)C[C@@H]([C@H]1C(=O)OCC)c1ccccc1
Title of publication	Stereoselective Synthesis of Functionalized Tetrahydro-1H-1,2-diazepines by N-Heterocyclic Carbene-Catalyzed [3 + 4] Annulation.
Authors of publication	Zhu, Shi-Ya; Zhang, Yuanzhen; Wang, Wei; Hui, Xin-Ping
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5380 - 5383
a	7.8958 ± 0.0004 Å
b	16.9193 ± 0.0006 Å
c	18.2874 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2443.04 ± 0.19 Å³
Cell temperature	290.84 ± 0.1 K
Ambient diffraction temperature	290.84 ± 0.1 K
Number of distinct elements	5
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	0.0819
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202772 (current)	2017-11-07	cif/ Updating files of 1547357 Original log message: Adding full bibliography for 1547357.cif.	1547357.cif
201316	2017-09-27	cif/ Adding structures of 1547357 via cif-deposit CGI script.	1547357.cif