Crystallography Open Database

Information card for entry 1502634

Preview

Coordinates	1502634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H35 N3 O2.5 S0.5
Calculated formula	C22 H35 N3 O2.5 S0.5
SMILES	S(=O)(C)C.O=C1Nc2cc(c(cc2NC(C1)(C)C(=O)NC(C)(C)CC(C)(C)C)C)C
Title of publication	Novel Syntheses of Tetrahydrobenzodiazepines and Dihydropyrazines via Isocyanide-Based Multicomponent Reactions of Diamines
Authors of publication	Shaabani, Ahmad; Maleki, Ali; Hajishaabanha, Fatemeh; Mofakham, Hamid; Seyyedhamzeh, Mozhdeh; Mahyari, Mojtaba; Ng, Seik Weng
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2010
Journal volume	12
Journal issue	1
Pages of publication	186
a	27.1869 ± 0.0006 Å
b	10.2149 ± 0.0002 Å
c	34.7688 ± 0.0009 Å
α	90°
β	106.095 ± 0.001°
γ	90°
Cell volume	9277.2 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1044
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
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.	1502634.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502634.cif
35927	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502634 via cif-deposit CGI script.	1502634.cif