Crystallography Open Database

Information card for entry 4084200

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Structure parameters

Formula	C24 H22 N O3 P
Calculated formula	C24 H22 N O3 P
SMILES	c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(C(=C([C@@H]2[P@]1(=O)c1ccccc1)C)C)C=C
Title of publication	Modifying the Chemistry of the Phosphole Dienic System by α-Vinylation
Authors of publication	Ng, Kim Hong; Li, Yongxin; Ganguly, Rakesh; Mathey, Francois
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	16
Pages of publication	4245
a	7.8173 ± 0.0017 Å
b	12.915 ± 0.003 Å
c	19.645 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1983.4 ± 0.7 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
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	0.1816
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4084200.cif
178731	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/42.	4084200.cif
123100	2014-09-06	cif/ Updating files of 4084198, 4084199, 4084200, 4084201, 4084202 Original log message: Adding full bibliography for 4084198--4084202.cif.	4084200.cif
122155	2014-08-18	cif/ Adding structures of 4084198, 4084199, 4084200, 4084201, 4084202 via cif-deposit CGI script.	4084200.cif