Crystallography Open Database

Information card for entry 4123844

Preview

Coordinates	4123844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 N3 O3 S
Calculated formula	C27 H33 N3 O3 S
SMILES	S(=O)(=O)(N1CCN2[C@@H]3[C@](C1)(C/C(=C\CCNC(=O)C)[C@@H]3c1c2cccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1CCN2[C@H]3[C@@](C1)(C/C(=C\CCNC(=O)C)[C@H]3c1c2cccc1)C)c1ccc(cc1)C
Title of publication	Catalyst-Dependent Stereodivergent and Regioselective Synthesis of Indole-Fused Heterocycles through Formal Cycloadditions of Indolyl-Allenes.
Authors of publication	Mei, Liang-Yong; Wei, Yin; Tang, Xiang-Ying; Shi, Min
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	25
Pages of publication	8131 - 8137
a	12.6929 ± 0.0013 Å
b	9.423 ± 0.001 Å
c	21.301 ± 0.002 Å
α	90°
β	97.139 ± 0.003°
γ	90°
Cell volume	2528 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1409
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
140116 (current)	2015-07-05	cif/ Updating files of 4123840, 4123841, 4123842, 4123843, 4123844, 4123845, 4123846, 4123847 Original log message: Adding full bibliography for 4123840--4123847.cif.	4123844.cif
139354	2015-06-19	cif/ Adding structures of 4123844 via cif-deposit CGI script.	4123844.cif