Crystallography Open Database

Information card for entry 1506273

Preview

Coordinates	1506273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 N O2 P
Calculated formula	C30 H24 N O2 P
SMILES	P(=O)(c1ccc2ccccc2c1[C@]12O[C@H]1C=Cc1ccccc21)(C(C)(C)C)C(C)(C)C.P(=O)(c1ccc2ccccc2c1[C@@]12O[C@@H]1C=Cc1ccccc21)(C(C)(C)C)C(C)(C)C.N#CC.N#CC
Title of publication	Intramolecular arene epoxidation by phosphadioxiranes.
Authors of publication	Zhang, Dong; Gao, Ruomei; Afzal, Shabana; Vargas, Mario; Sharma, Shantanu; McCurdy, Alison; Yousufuddin, Muhammed; Stewart, Timothy; Bau, Robert; Selke, Matthias
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	22
Pages of publication	5125 - 5128
a	10.999 ± 0.006 Å
b	11.201 ± 0.006 Å
c	21.538 ± 0.012 Å
α	90°
β	100.571 ± 0.009°
γ	90°
Cell volume	2608 ± 2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 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	0.0974
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.2286
Weighted residual factors for all reflections included in the refinement	0.2424
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506273.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506273.cif
48141	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506273 via cif-deposit CGI script.	1506273.cif