Crystallography Open Database

Information card for entry 1555440

Preview

Coordinates	1555440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H30 Br N3 O
Calculated formula	C29 H30 Br N3 O
SMILES	c1ccccc1C1=NN([C@H](CC[C@@]2(c3cccc(Br)c3N(C2=O)C)C)C1(C)C)c1ccccc1.c1ccccc1C1=NN([C@@H](CC[C@]2(c3cccc(Br)c3N(C2=O)C)C)C1(C)C)c1ccccc1
Title of publication	Hydrazonyl Radical-Participated Tandem Reaction: A Strategy for the Synthesis of Pyrazoline-Functionalized Oxindoles.
Authors of publication	Duan, Xiao-Yong; Yang, Xiu-Long; Jia, Pan-Pan; Zhang, Man; Han, Bing
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	6022 - 6025
a	8.9762 ± 0.001 Å
b	9.2143 ± 0.001 Å
c	15.8055 ± 0.001 Å
α	91.311 ± 0.007°
β	97.75 ± 0.007°
γ	93.388 ± 0.009°
Cell volume	1292.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.2043
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238678 (current)	2019-11-24	cif/ Adding structures of 1555440 via cif-deposit CGI script.	1555440.cif