Crystallography Open Database

Information card for entry 1520353

1520352 << 1520353 >> 1520354

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Coordinates	1520353.cif
External links	PubChem

Structure parameters

Chemical name	N-(2-tert-butylphenyl)acetamide
Formula	C12 H17 N O
Calculated formula	C12 H17 N O
SMILES	c1(c(cccc1)C(C)(C)C)NC(=O)C
Title of publication	N-(2-tert-butylphenyl)acetamide
Authors of publication	Coles, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1369
a	16.2982 ± 0.0006 Å
b	16.2982 ± 0.0006 Å
c	17.0833 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4537.9 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	110
Hermann-Mauguin space group symbol	I 41 c d
Hall space group symbol	I 4bw -2c
Residual factor for all reflections	0.107
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520353.cif
176428	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.	1520353.cif
138356	2015-06-05	cif/ Adding structures of 1520353 via cif-deposit CGI script.	1520353.cif