Crystallography Open Database

Information card for entry 4029501

Preview

Coordinates	4029501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 Cl2 N4 O4 S Si
Calculated formula	C20 H30 Cl2 N4 O4 S Si
SMILES	ClCCl.S(=O)(=O)(N1Cc2n(nnc2)C[C@@H]([C@H]1c1ccccc1)C(=O)OC)CC[Si](C)(C)C.ClCCl.S(=O)(=O)(N1Cc2n(nnc2)C[C@H]([C@@H]1c1ccccc1)C(=O)OC)CC[Si](C)(C)C
Title of publication	Selective [3 + 2] Huisgen cycloaddition. Synthesis of trans-disubstituted triazolodiazepines from aza-Baylis-Hillman adducts.
Authors of publication	Declerck, Valérie; Toupet, Loic; Martinez, Jean; Lamaty, Frédéric
Journal of publication	The Journal of organic chemistry
Year of publication	2009
Journal volume	74
Journal issue	5
Pages of publication	2004 - 2007
a	8.632 ± 0.001 Å
b	14.784 ± 0.003 Å
c	21.883 ± 0.005 Å
α	74.74 ± 0.02°
β	80.49 ± 0.02°
γ	74.47 ± 0.02°
Cell volume	2582.3 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.172
Residual factor for significantly intense reflections	0.1147
Weighted residual factors for significantly intense reflections	0.3528
Weighted residual factors for all reflections included in the refinement	0.3702
Goodness-of-fit parameter for all reflections included in the refinement	1.201
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Duplicate of	4024369
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	4029501.cif
178474	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 4/02/95.	4029501.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4029501.cif
114793	2014-05-29	cif/ Adding structures of 4029501 via cif-deposit CGI script.	4029501.cif