Crystallography Open Database

Information card for entry 1504600

Preview

Coordinates	1504600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 N4 O2
Calculated formula	C34 H36 N4 O2
SMILES	c12cc(ccc1C1(c3ccc(cc3O2)N(CC)CC)c2ccccc2C(=O)N1c1c(cccc1)N)N(CC)CC
Title of publication	Fluorogenic and chromogenic rhodamine spirolactam based probe for nitric oxide by spiro ring opening reaction.
Authors of publication	Zheng, Hong; Shang, Gui-Qin; Yang, Shi-Yao; Gao, Xia; Xu, Jin-Gou
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	12
Pages of publication	2357 - 2360
a	9.2961 ± 0.0004 Å
b	13.8333 ± 0.0006 Å
c	22.063 ± 0.001 Å
α	90°
β	100.538 ± 0.001°
γ	90°
Cell volume	2789.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0866
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1659
Weighted residual factors for all reflections included in the refinement	0.1831
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1504600.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504600.cif
42212	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504600 via cif-deposit CGI script.	1504600.cif