Crystallography Open Database

Information card for entry 1520369

1520368 << 1520369 >> 1520370

Preview

Coordinates	1520369.cif

Structure parameters

Formula	C27 H29 N3 O3
Calculated formula	C27 H29 N3 O3
SMILES	N1[C@@]23OC(=O)CC(C3=C(C(=O)[C@H]([C@@]2(N(C=1Nc1ccccc1)c1ccccc1)C)C)C)(C)C.N1[C@]23OC(=O)CC(C3=C(C(=O)[C@@H]([C@]2(N(C=1Nc1ccccc1)c1ccccc1)C)C)C)(C)C
Title of publication	C27H29N3O3
Authors of publication	Stephenson, Richard A.; Murphy, P. J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	679
a	12.0632 ± 0.0015 Å
b	17.471 ± 0.002 Å
c	11.7628 ± 0.0011 Å
α	90°
β	105.363 ± 0.007°
γ	90°
Cell volume	2390.5 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.1906
Residual factor for significantly intense reflections	0.1086
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.1953
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520369.cif
138372	2015-06-05	cif/ Adding structures of 1520369 via cif-deposit CGI script.	1520369.cif