Crystallography Open Database

Information card for entry 1518014

Preview

Coordinates	1518014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 N2 O5
Calculated formula	C25 H28 N2 O5
SMILES	C12=CC=CC=C[C@H]1CC1=C(C(=O)N([C@]1(O2)OCC)C(C)(C)C)Cc1ccc(cc1)N(=O)=O.C12=CC=CC=C[C@@H]1CC1=C(C(=O)N([C@@]1(O2)OCC)C(C)(C)C)Cc1ccc(cc1)N(=O)=O
Title of publication	Multicomponent cascade cycloaddition involving tropone, allenoate, and isocyanide: a rapid access to a 7,6,5-fused tricyclic skeleton.
Authors of publication	Jia, Shuanglong; Su, Shikuan; Li, Chunju; Jia, Xueshun; Li, Jian
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5604 - 5607
a	9.9083 ± 0.0017 Å
b	14.668 ± 0.003 Å
c	17.891 ± 0.003 Å
α	69.407 ± 0.002°
β	78.799 ± 0.002°
γ	74.676 ± 0.002°
Cell volume	2332.7 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1518014.cif
127269	2014-11-12	cif/ Updating files of 1518014, 1518015 Original log message: Adding full bibliography for 1518014--1518015.cif.	1518014.cif
125420	2014-10-15	cif/ Adding structures of 1518014 via cif-deposit CGI script.	1518014.cif