Crystallography Open Database

Information card for entry 1504916

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Structure parameters

Formula	C30 H27 N O4
Calculated formula	C30 H27 N O4
SMILES	o1c2ccccc2c2O[C@]3(CC(c2c1=O)(C)C)C=C(Oc1c3ccc(N(C)C)c1)c1ccccc1
Title of publication	Synthesis and characterization of coumarin-based spiropyran photochromic colorants.
Authors of publication	Chen, Jhih-Rong; Wong, Jen-Bing; Kuo, Pei-Yu; Yang, Ding-Yah
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	21
Pages of publication	4823 - 4826
a	8.9537 ± 0.0011 Å
b	11.9368 ± 0.0013 Å
c	11.6889 ± 0.0014 Å
α	90°
β	100.554 ± 0.002°
γ	90°
Cell volume	1228.2 ± 0.2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504916.cif
176729	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.	1504916.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504916.cif
42460	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504916 via cif-deposit CGI script.	1504916.cif