Crystallography Open Database

Information card for entry 1506999

Preview

Structure parameters

Formula	C34 H32 N4 O2
Calculated formula	C34 H32 N4 O2
SMILES	O=C1N(C2N(C(=O)N(CC2(c2ccccc2)c2ccccc2)C)CN1C)C=C(c1ccccc1)c1ccccc1
Title of publication	Synthesis of a highly reactive heterocyclic reactant and its unusual photochemistry; mechanistic and exploratory organic photochemistry.
Authors of publication	Zimmerman, Howard E.; Pushechnikov, Alexei
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	21
Pages of publication	3779 - 3780
a	22.8855 ± 0.0009 Å
b	16.1409 ± 0.0006 Å
c	17.7713 ± 0.0007 Å
α	90°
β	124.173 ± 0.001°
γ	90°
Cell volume	5431.2 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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.	1506999.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1506999.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506999.cif
51596	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506999 via cif-deposit CGI script.	1506999.cif