Crystallography Open Database

Information card for entry 1519193

1519192 << 1519193 >> 1519194

Preview

Coordinates	1519193.cif
External links	PubChem

Structure parameters

Formula	C31 H28 Cl N O
Calculated formula	C31 H28 Cl N O
SMILES	ClC(C(=O)N(Cc1ccccc1)c1c2ccc(c1)CCc1ccc(CC2)cc1)c1ccccc1
Title of publication	C31H28ClNO
Authors of publication	Pelter, Andy; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1998
Pages of publication	744
a	12.567 ± 0.0007 Å
b	8.969 ± 0.0013 Å
c	21.549 ± 0.002 Å
α	90°
β	94.7 ± 0.004°
γ	90°
Cell volume	2420.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1223
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519193.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.	1519193.cif
135510	2015-05-05	cif/ Adding structures of 1519193 via cif-deposit CGI script.	1519193.cif