Crystallography Open Database

Information card for entry 1553866

Preview

Coordinates	1553866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 N2 O4
Calculated formula	C31 H36 N2 O4
SMILES	Oc1c(C(c2[nH]c3ccccc3c2CCNC(=O)OC(C)(C)C)c2ccccc2)cccc1.O=C(C)C
Title of publication	Catalytic asymmetric C2-nucleophilic substitutions of C3-substituted indoles with ortho-hydroxybenzyl alcohols
Authors of publication	Wu, Jia-Le; Wang, Jing-Yi; Wu, Ping; Mei, Guang-Jian; Shi, Feng
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	12
Pages of publication	2465
a	8.4885 ± 0.0005 Å
b	10.6796 ± 0.0006 Å
c	16.8127 ± 0.0009 Å
α	74.369 ± 0.004°
β	82.265 ± 0.004°
γ	75.011 ± 0.005°
Cell volume	1414.37 ± 0.14 Å³
Cell temperature	296 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1161
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1876
Weighted residual factors for all reflections included in the refinement	0.2188
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236104 (current)	2019-11-24	cif/ Adding structures of 1553866, 1553867 via cif-deposit CGI script.	1553866.cif