Crystallography Open Database

Information card for entry 1504711

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Structure parameters

Formula	C44 H42 Cl6 O2 P2
Calculated formula	C44 H42 Cl6 O2 P2
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.P1(=O)(C(=Cc2c1cc1c(P(=O)(C(=C1)c1ccc(cc1)C(C)(C)C)c1ccccc1)c2)c1ccc(C(C)(C)C)cc1)c1ccccc1
Title of publication	Base-mediated cyclization reaction of 2-alkynylphenylphosphine oxides: synthesis and photophysical properties of benzo[b]phosphole oxides.
Authors of publication	Sanji, Takanobu; Shiraishi, Kentaro; Kashiwabara, Taigo; Tanaka, Masato
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2689 - 2692
a	12.273 ± 0.004 Å
b	13.405 ± 0.005 Å
c	14.376 ± 0.005 Å
α	106.891 ± 0.004°
β	96.65 ± 0.004°
γ	95.93 ± 0.004°
Cell volume	2224.4 ± 1.3 Å³
Cell temperature	113.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504711.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504711.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504711.cif
42305	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504711 via cif-deposit CGI script.	1504711.cif