Crystallography Open Database

Information card for entry 4505882

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Structure parameters

Formula	C27 H22 N2 O2
Calculated formula	C27 H22 N2 O2
SMILES	N1(C(=N\C(=C/c2ccc(cc2)OC)C1=O)\C=C\C=C\c1ccccc1)c1ccccc1
Title of publication	Segregation into Chiral Enantiomeric Conformations of an Achiral Molecule by Concomitant Polymorphism
Authors of publication	Rajbongshi, Basanta Kumar; Nair, Nisanth N.; Nethaji, M.; Ramanathan, Gurunath
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	4
Pages of publication	1823
a	19.9715 ± 0.0017 Å
b	19.9715 ± 0.0017 Å
c	5.4372 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2168.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4505882.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4505882.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505882.cif
57359	2012-05-18	cif/ Adding structures of 4505882 via cif-deposit CGI script.	4505882.cif