Crystallography Open Database

Information card for entry 1544222

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Structure parameters

Formula	C25 H17 Cl N O P
Calculated formula	C25 H17 Cl N O P
SMILES	Clc1cc2c3c(c(P(=O)(c4ccccc4)c4ccccc4)nc2cc1)cccc3
Title of publication	Visible-Light-Induced Cascade Reaction of Isocyanides and N-Arylacrylamides with Diphenylphosphine Oxide via Radical C-P and C-C Bond Formation.
Authors of publication	Li, Chun-Xiao; Tu, De-Shuang; Yao, Rui; Yan, Hong; Lu, Chang-Sheng
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	4928 - 4931
a	13.831 ± 0.007 Å
b	16.046 ± 0.008 Å
c	9.43 ± 0.005 Å
α	90°
β	105.784 ± 0.008°
γ	90°
Cell volume	2013.9 ± 1.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0539
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544222.cif
187973	2016-11-06	cif/ Updating files of 1544222 Original log message: Adding full bibliography for 1544222.cif.	1544222.cif
186829	2016-09-29	cif/ Adding structures of 1544222 via cif-deposit CGI script.	1544222.cif