Crystallography Open Database

Information card for entry 1517815

Preview

Coordinates	1517815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 Cl N2 O7 S
Calculated formula	C30 H29 Cl N2 O7 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)N1C(=O)[C@@H]2[C@@H](NC(C(=O)OCC)(C(=O)OCC)[C@H]2c2c(Cl)cccc2)c2c1cccc2
Title of publication	Highly Stereoselective Synthesis of Functionalized Pyrrolo[3,2-c]quinolines via N-Heterocyclic Carbene Catalyzed Cascade Sequence.
Authors of publication	Yang, Yu-Jie; Zhang, Hai-Rui; Zhu, Shi-Ya; Zhu, Ping; Hui, Xin-Ping
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5048 - 5051
a	11.9525 ± 0.0006 Å
b	7.8235 ± 0.0005 Å
c	16.048 ± 0.001 Å
α	90°
β	108.111 ± 0.007°
γ	90°
Cell volume	1426.31 ± 0.16 Å³
Cell temperature	294.29 ± 0.1 K
Ambient diffraction temperature	294.29 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517815.cif
124906	2014-10-06	cif/ Updating files of 1517815 Original log message: Adding full bibliography for 1517815.cif.	1517815.cif
124184	2014-09-24	cif/ Adding structures of 1517815 via cif-deposit CGI script.	1517815.cif