Crystallography Open Database

Information card for entry 4027301

Preview

Coordinates	4027301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N3 O3 S
Calculated formula	C20 H19 N3 O3 S
SMILES	S(=O)(=O)(C)N1C(c2n(cc(c3ccccc3)n2)CCC1=O)c1ccccc1
Title of publication	Copper(I)-Catalyzed Cascade Sulfonimidate to Sulfonamide Rearrangement: Synthesis of Imidazo[1,2-a][1,4]diazepin-7(6H)-one
Authors of publication	Muthupandi Nagaraj; Muthusamy Boominathan; Devanathan Perumal; Shanmugam Muthusubramanian; Nattamai Bhuvanesh
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6319 - 6326
a	6.1261 ± 0.0008 Å
b	28.654 ± 0.004 Å
c	10.7204 ± 0.0016 Å
α	90°
β	103.418 ± 0.007°
γ	90°
Cell volume	1830.5 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1595
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
178452 (current)	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 4/02/73.	4027301.cif
81377	2013-04-15	cif/ Adding structures of 4027301 via cif-deposit CGI script.	4027301.cif