Crystallography Open Database

Information card for entry 7222302

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Structure parameters

Formula	C45 H40 N2 O2
Calculated formula	C45 H40 N2 O2
SMILES	[C@H]1(CCC[C@H]1NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Double helicity induction in chiral bis(triphenylacetamides)
Authors of publication	Kwit, Marcin; Rychlewska, Urszula; Prusinowska, Natalia; Bendzińska-Berus, Wioletta; Warżajtis, Beata; Gajewy, Jadwiga; Szymkowiak, Joanna; Jelecki, Maciej
Journal of publication	RSC Adv.
Year of publication	2015
a	8.3781 ± 0.0002 Å
b	49.2719 ± 0.0009 Å
c	9.1582 ± 0.0002 Å
α	90°
β	115.792 ± 0.002°
γ	90°
Cell volume	3403.93 ± 0.14 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7222302.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.	7222302.cif
158423	2015-09-26	cif/ Adding structures of 7222302, 7222303, 7222304, 7222305, 7222306 via cif-deposit CGI script.	7222302.cif