Crystallography Open Database

Information card for entry 4028021

Preview

Coordinates	4028021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H29 Br N2 O5 S
Calculated formula	C25 H29 Br N2 O5 S
Title of publication	Organocatalytic Asymmetric Michael Addition of Aliphatic Aldehydes to Indolylnitroalkenes: Access to Contiguous Stereogenic Tryptamine Precursors
Authors of publication	Jian Chen; Zhi-Cong Geng; Ning Li; Xiao-Fei Huang; Feng-Feng Pan; Xing-Wang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2362 - 2372
a	8.5291 ± 0.0011 Å
b	12.2811 ± 0.0015 Å
c	13.3324 ± 0.0016 Å
α	70.573 ± 0.002°
β	80.1 ± 0.002°
γ	81.923 ± 0.002°
Cell volume	1292.2 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1919
Weighted residual factors for all reflections included in the refinement	0.194
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178459 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028021.cif
94072	2014-01-21	cif/ Adding structures of 4028021 via cif-deposit CGI script.	4028021.cif