Crystallography Open Database

Information card for entry 1546810

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Structure parameters

Formula	C26 H17 Cl O1.5 P
Calculated formula	C26 H17 Cl O1.5 P
SMILES	P1(=O)(c2c3ccc(Cl)cc3c3ccccc3c2c2ccccc12)c1ccccc1.O
Title of publication	Synthesis of Tribenzo[b,e,g]phosphindole Oxides via Radical Bicyclization Cascades of o-Arylalkynylanilines.
Authors of publication	Li, Jie; Zhang, Wen-Wen; Wei, Xiao-Jing; Hao, Wen-Juan; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	17
Pages of publication	4512 - 4515
a	14.084 ± 0.006 Å
b	14.084 ± 0.006 Å
c	39.7 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	7875 ± 8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1048
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	1546810.cif
200724	2017-09-12	cif/ Updating files of 1546810 Original log message: Adding full bibliography for 1546810.cif.	1546810.cif
199932	2017-08-25	cif/ Adding structures of 1546810 via cif-deposit CGI script.	1546810.cif