Crystallography Open Database

Information card for entry 4029422

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Structure parameters

Formula	C22 H20 N O P
Calculated formula	C22 H20 N O P
SMILES	P(=O)(c1ccccc1)(c1c2c([nH]c1CC)cccc2)c1ccccc1
Title of publication	Allenylphosphine oxides as simple scaffolds for phosphinoylindoles and phosphinoylisocoumarins.
Authors of publication	Gangadhararao, G.; Kotikalapudi, Ramesh; Nagarjuna Reddy, M.; Swamy, K. C. Kumara
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2014
Journal volume	10
Pages of publication	996 - 1005
a	11.2497 ± 0.0006 Å
b	21.1287 ± 0.0009 Å
c	15.288 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3633.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	4029422.cif
178473	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 4/02/94.	4029422.cif
121377	2014-08-05	cif/ Updating files of 4029421, 4029422, 4029423, 4029424 Original log message: Adding full bibliography for 4029421--4029424.cif.	4029422.cif
112833	2014-05-04	cif/ Adding structures of 4029421, 4029422, 4029423, 4029424 via cif-deposit CGI script.	4029422.cif