Crystallography Open Database

Information card for entry 1546798

Preview

Coordinates	1546798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H28 N2 O6 S
Calculated formula	C29 H28 N2 O6 S
SMILES	S(=O)(=O)(N1c2ccccc2[C@@H]2NC(C(=C\c3ccccc3)\[C@H]12)(C(=O)OCC)C(=O)OCC)c1ccccc1.S(=O)(=O)(N1c2ccccc2[C@H]2NC(C(=C\c3ccccc3)\[C@@H]12)(C(=O)OCC)C(=O)OCC)c1ccccc1
Title of publication	Sequential [1 + 4]- and [2 + 3]-Annulation of Prop-2-ynylsulfonium Salts: Access to Hexahydropyrrolo[3,2-b]indoles.
Authors of publication	Jia, Penghao; Zhang, Qinglong; Ou, Qima; Huang, You
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	17
Pages of publication	4664 - 4667
a	12.4154 ± 0.0013 Å
b	10.9297 ± 0.0011 Å
c	19.168 ± 0.002 Å
α	90°
β	100.793 ± 0.002°
γ	90°
Cell volume	2555 ± 0.5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
200722 (current)	2017-09-12	cif/ Updating files of 1546798 Original log message: Adding full bibliography for 1546798.cif.	1546798.cif
199905	2017-08-24	cif/ Adding structures of 1546798 via cif-deposit CGI script.	1546798.cif