Crystallography Open Database

Information card for entry 1517791

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Structure parameters

Formula	C23 H27 N3 O7
Calculated formula	C23 H27 N3 O7
SMILES	c1cc2c(cc1)c(=O)c1c(C(=O)N(C1N(C(=O)OCC)NC(=O)OCC)C1CCCCC1)o2
Title of publication	Chromeno[2,3-c]pyrroles by one-pot multicomponent domino addition–amination reaction
Authors of publication	Terzidis, Michael A.; Tsiaras, Vassilios G.; Drosos, Nicolaos M.; Kasapidou, Paraskevi M.; Stephanidou-Stephanatou, Julia; Tsoleridis, Constantinos A.; Buth, Gernot; Kostakis, George E.
Journal of publication	Tetrahedron Letters
Year of publication	2014
Journal volume	55
Journal issue	41
Pages of publication	5601 - 5604
a	5.4515 ± 0.0004 Å
b	29.25 ± 0.002 Å
c	14.0037 ± 0.0009 Å
α	90°
β	99.689 ± 0.005°
γ	90°
Cell volume	2201.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.1368
Residual factor for significantly intense reflections	0.1283
Weighted residual factors for significantly intense reflections	0.352
Weighted residual factors for all reflections included in the refinement	0.3598
Goodness-of-fit parameter for all reflections included in the refinement	1.497
Diffraction radiation wavelength	0.8 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517791.cif
176729	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.	1517791.cif
123978	2014-09-18	cif/ Adding structures of 1517791 via cif-deposit CGI script.	1517791.cif