Crystallography Open Database

Information card for entry 1547677

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Structure parameters

Formula	C26 H18 Cl O P
Calculated formula	C26 H18 Cl O P
SMILES	ClC1=C2P(Oc3c2cccc3)(c2c1cccc2)(c1ccccc1)c1ccccc1
Title of publication	Planar Polycyclic Oxaphosphoranes Incorporating a Benzophosphole Unit.
Authors of publication	Zhao, Xu; Gan, Zhenjie; Hu, Chaopeng; Duan, Zheng; Mathey, François
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	21
Pages of publication	5814 - 5817
a	9.4124 ± 0.0003 Å
b	14.7338 ± 0.0005 Å
c	14.2292 ± 0.0005 Å
α	90°
β	90.71 ± 0.001°
γ	90°
Cell volume	1973.16 ± 0.12 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.72 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1547677.cif
202862	2017-11-07	cif/ Updating files of 1547674, 1547675, 1547676, 1547677 Original log message: Adding full bibliography for 1547674--1547677.cif.	1547677.cif
202007	2017-10-14	cif/ Adding structures of 1547677 via cif-deposit CGI script.	1547677.cif