Crystallography Open Database

Information card for entry 1517959

Preview

Coordinates	1517959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 Cl N4 O2
Calculated formula	C11 H9 Cl N4 O2
SMILES	Clc1ccc(cc1)C1=NC[C@H](OC1=O)CN=N#N
Title of publication	Catalytic Enantioselective Desymmetrization of 1,3-Diazido-2-propanol via Intramolecular Interception of Alkyl Azides with Diazo(aryl)acetates.
Authors of publication	Wu, Xiu-Ping; Su, Yan; Gu, Peiming
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	20
Pages of publication	5339 - 5341
a	7.0512 ± 0.0008 Å
b	8.2526 ± 0.0009 Å
c	10.6656 ± 0.0019 Å
α	73.101 ± 0.013°
β	82.494 ± 0.012°
γ	86.39 ± 0.009°
Cell volume	588.55 ± 0.15 Å³
Cell temperature	294.67 ± 0.1 K
Ambient diffraction temperature	294.67 ± 0.1 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517959.cif
127249	2014-11-12	cif/ Updating files of 1517959, 1517960 Original log message: Adding full bibliography for 1517959--1517960.cif.	1517959.cif
125112	2014-10-08	cif/ Adding structures of 1517959 via cif-deposit CGI script.	1517959.cif