Crystallography Open Database

Information card for entry 7219054

7219053 << 7219054 >> 7219055

Preview

Coordinates	7219054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O3
Calculated formula	C17 H15 N O3
SMILES	N1[C@@]2(C(=O)c3c(O[C@H]12)cc(OC)cc3C)c1ccccc1.N1[C@]2(C(=O)c3c(O[C@@H]12)cc(OC)cc3C)c1ccccc1
Title of publication	Synthesis of 1a,7a-dihydro-7a-phenyl-benzopyrano[2, 3-b]azirin-7- ones via photoisomerization reaction
Authors of publication	Wang, Qiu-Ya; zhang, zunting; zhang, xi; zhang, jin; kang, yang; peng, jufang
Journal of publication	RSC Adv.
Year of publication	2014
a	7.6501 ± 0.0019 Å
b	17.931 ± 0.004 Å
c	10.515 ± 0.003 Å
α	90°
β	107.674 ± 0.004°
γ	90°
Cell volume	1374.3 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0652
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1489
Goodness-of-fit parameter for all reflections included in the refinement	1.321
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
180521 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/90.	7219054.cif
128523	2014-12-11	cif/ Adding structures of 7219054 via cif-deposit CGI script.	7219054.cif