Crystallography Open Database

Information card for entry 1544024

Preview

Coordinates	1544024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N3 O4 S
Calculated formula	C20 H21 N3 O4 S
SMILES	S(CCN(N=O)c1c2c3c(C(=O)N(C(=O)c3ccc2)CCCC)cc1)C(=O)C
Title of publication	Mild Chemotriggered Generation of a Fluorophore-Tethered Diazoalkane Species via Smiles Rearrangement.
Authors of publication	Zhang, Ziqian; Li, Yi; He, Haihong; Qian, Xuhong; Yang, Youjun
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	18
Pages of publication	4674 - 4677
a	9.4679 ± 0.001 Å
b	10.2537 ± 0.0011 Å
c	10.3314 ± 0.0012 Å
α	95.058 ± 0.007°
β	91.227 ± 0.008°
γ	99.386 ± 0.006°
Cell volume	985.05 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0722
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.166
Weighted residual factors for all reflections included in the refinement	0.1862
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
187945 (current)	2016-11-06	cif/ Updating files of 1544024 Original log message: Adding full bibliography for 1544024.cif.	1544024.cif
186165	2016-09-06	cif/ Adding structures of 1544024 via cif-deposit CGI script.	1544024.cif