Crystallography Open Database

Information card for entry 7119803

7119802 << 7119803 >> 7119804

Preview

Coordinates	7119803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16.5 H14 Cl N3 O3 S
Calculated formula	C16.5 H14 Cl N3 O3 S
SMILES	S(=O)(=O)(/N=C1\OCc2ccccc2C1=N#N)c1ccc(cc1)C.ClCCl
Title of publication	Convenient preparation of 4-diazoisochroman-3-imines and 3-subsituted 3,5-dihydroisochromeno[3,4-d][1,2,3]triazoles.
Authors of publication	Ren, Anni; Lu, Ping; Wang, Yanguang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	26
Pages of publication	3769 - 3772
a	8.32 ± 0.0006 Å
b	8.941 ± 0.0005 Å
c	24.9526 ± 0.0017 Å
α	83.367 ± 0.005°
β	81.578 ± 0.006°
γ	67.51 ± 0.006°
Cell volume	1692.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0912
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1815
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7119803.cif
194953	2017-04-05	cif/ Updating files of 7119803, 7119804 Original log message: Adding full bibliography for 7119803--7119804.cif.	7119803.cif
194206	2017-03-14	cif/ Adding structures of 7119803, 7119804 via cif-deposit CGI script.	7119803.cif