Crystallography Open Database

Information card for entry 1503112

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Structure parameters

Formula	C30 H21 N3 O6
Calculated formula	C30 H21 N3 O6
SMILES	O=N(=O)c1ccc(cc1)C(=O)Nc1c(c(NC(=O)c2ccccc2)ccc1)C#Cc1ccccc1C(=O)OC
Title of publication	Designed molecular switches: controlling the conformation of benzamido-diphenylacetylenes.
Authors of publication	Jones, Ian M.; Hamilton, Andrew D.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	16
Pages of publication	3651 - 3653
a	8.2637 ± 0.0011 Å
b	12.0452 ± 0.0017 Å
c	13.7503 ± 0.0019 Å
α	76.768 ± 0.003°
β	80.817 ± 0.003°
γ	69.691 ± 0.003°
Cell volume	1244.7 ± 0.3 Å³
Cell temperature	223.1 K
Ambient diffraction temperature	223.3 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503112.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503112.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503112.cif
37020	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503112 via cif-deposit CGI script.	1503112.cif