Crystallography Open Database

Information card for entry 1519244

1519243 << 1519244 >> 1519245

Preview

Coordinates	1519244.cif
External links	PubChem

Structure parameters

Formula	C21 H24 Br N O
Calculated formula	C21 H24 Br N O
SMILES	c1(cc2ccc1CCc1ccc(cc1C(=O)N(CC)CC)CC2)Br
Title of publication	C21H24BrNO
Authors of publication	Pelter, Andy; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	777
a	14.845 ± 0.003 Å
b	15 ± 0.003 Å
c	9.045 ± 0.0018 Å
α	90°
β	115.04 ± 0.03°
γ	90°
Cell volume	1824.8 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	1519244.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.	1519244.cif
135564	2015-05-05	cif/ Adding structures of 1519244 via cif-deposit CGI script.	1519244.cif