Crystallography Open Database

Information card for entry 1547675

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Structure parameters

Formula	C33 H25 O P
Calculated formula	C33 H25 O P
SMILES	c12ccccc1C1=C(c3c(cccc3)P1(c1ccccc1)(c1ccccc1)O2)c1ccc(cc1)C
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	12.3745 ± 0.0004 Å
b	13.9516 ± 0.0005 Å
c	15.5108 ± 0.0006 Å
α	90.361 ± 0.003°
β	108.098 ± 0.003°
γ	97.969 ± 0.003°
Cell volume	2517.32 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1151
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.2119
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
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.	1547675.cif
202862	2017-11-07	cif/ Updating files of 1547674, 1547675, 1547676, 1547677 Original log message: Adding full bibliography for 1547674--1547677.cif.	1547675.cif
202005	2017-10-14	cif/ Adding structures of 1547675 via cif-deposit CGI script.	1547675.cif