Crystallography Open Database

Information card for entry 4026080

Preview

Coordinates	4026080.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	none
Chemical name	1S(R), 8S(R), 9R(S), 10S(R), 13R(S)- 16-cyano-17-oxo-11-phenyl-14-oxaoctacyclo [6.5.4.1^10,13^.0^1,8^.0^2,7^.0^9,11^.0^3,15^.0^6,16^] octadec-9-carboxaldehyde
Formula	C25 H21 N O3
Calculated formula	C25 H21 N O3
SMILES	O=C1[C@]23[C@H]4[C@@H]5CC[C@H]6[C@H](O[C@@]3([C@@H]46)[C@H]3C[C@H]4[C@@]2([C@@]4(c2ccccc2)C3)C=O)[C@]15C#N.O=C1[C@@]23[C@@H]4[C@H]5CC[C@@H]6[C@@H](O[C@]3([C@H]46)[C@@H]3C[C@@H]4[C@]2([C@]4(c2ccccc2)C3)C=O)[C@@]15C#N
Title of publication	Double-Tandem [4π+2π].[2π+2π].[4π+2π].[2π+2π] Synthetic Sequence with Photoprotolytic Oxametathesis and Photoepoxidation in the Chromone Series
Authors of publication	Roman A. Valiulin; Teresa M. Arisco; Andrei G. Kutateladze
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1319 - 1332
a	9.8089 ± 0.0001 Å
b	13.5467 ± 0.0002 Å
c	14.3443 ± 0.0002 Å
α	90°
β	104.253 ± 0.001°
γ	90°
Cell volume	1847.37 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0543
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	0.728
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026080.cif
178439	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 4/02/60.	4026080.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026080.cif
37492	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026080 via cif-deposit CGI script.	4026080.cif