Crystallography Open Database

Information card for entry 1517552

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Structure parameters

Formula	C30 H28 N4 O5
Calculated formula	C30 H28 N4 O5
SMILES	O1C(=CC(C(=C1C1CCCCC1)/C=N/Nc1ccc(N(=O)=O)cc1N(=O)=O)c1ccccc1)c1ccccc1
Title of publication	N-heterocyclic carbene-promoted annulation reaction of allenals with chalcones: synthesis of polysubstituted pyranyl aldehydes.
Authors of publication	Ma, Dengke; Qiu, Youai; Dai, Jianxin; Fu, Chunling; Ma, Shengming
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	4742 - 4745
a	13.1313 ± 0.0015 Å
b	19.0446 ± 0.0014 Å
c	12.9434 ± 0.0016 Å
α	90°
β	111.691 ± 0.014°
γ	90°
Cell volume	3007.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1166
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1992
Weighted residual factors for all reflections included in the refinement	0.2243
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
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.	1517552.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.	1517552.cif
124866	2014-10-06	cif/ Updating files of 1517550, 1517551, 1517552 Original log message: Adding full bibliography for 1517550--1517552.cif.	1517552.cif
123324	2014-09-07	cif/ Adding structures of 1517552 via cif-deposit CGI script.	1517552.cif