Crystallography Open Database

Information card for entry 1502597

Preview

Coordinates	1502597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H23 N O3
Calculated formula	C28 H23 N O3
SMILES	O(C(=O)[C@]12NC=C(C(=O)c3ccc(C)cc3)[C@H]1c1ccccc1/C2=C/c1ccccc1)C
Title of publication	An efficient route to tetrahydroindeno[2,1-b]pyrroles via a base-promoted reaction of (E)-2-alkynylphenylchalcone with 2-isocyanoacetate.
Authors of publication	Zheng, Danqing; Li, Shaoyu; Luo, Yong; Wu, Jie
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	24
Pages of publication	6402 - 6405
a	8.03 ± 0.004 Å
b	9.784 ± 0.005 Å
c	27.646 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	2172 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0969
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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.	1502597.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502597.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502597.cif
35884	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502597 via cif-deposit CGI script.	1502597.cif