Crystallography Open Database

Information card for entry 1519336

1519335 << 1519336 >> 1519337

Preview

Coordinates	1519336.cif
External links	PubChem

Structure parameters

Formula	C21 H25 N O2
Calculated formula	C21 H25 N O2
Title of publication	C21H25NO2
Authors of publication	Pelter, Andy; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	779
a	7.7318 ± 0.0015 Å
b	27.917 ± 0.006 Å
c	16.43 ± 0.003 Å
α	90°
β	102.48 ± 0.03°
γ	90°
Cell volume	3462.6 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1774
Residual factor for significantly intense reflections	0.1084
Weighted residual factors for significantly intense reflections	0.2424
Weighted residual factors for all reflections included in the refinement	0.2832
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1519336.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.	1519336.cif
135687	2015-05-07	cif/ Adding structures of 1519336 via cif-deposit CGI script.	1519336.cif