Crystallography Open Database

Information card for entry 4035405

Preview

Coordinates	4035405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H45 N O2
Calculated formula	C33 H45 N O2
SMILES	O=C(NC(C)(C)C)c1c2[C@@H]([C@@H](O)c3cc(cc4ccc(cc1C(C)(C)C)c2c34)C(C)(C)C)CCCC.O=C(NC(C)(C)C)c1c2[C@H]([C@H](O)c3cc(cc4ccc(cc1C(C)(C)C)c2c34)C(C)(C)C)CCCC
Title of publication	Alkylation of the K-Region in a Sterically Hindered Pyrene Carboxamide via Directed Reaction with Alkyllithiums under Air.
Authors of publication	Ciechańska, Magdalena; Wrona-Piotrowicz, Anna; Makal, Anna; Zakrzewski, Janusz
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	20
Pages of publication	12793 - 12797
a	16.1532 ± 0.0006 Å
b	19.5027 ± 0.0006 Å
c	18.8925 ± 0.0007 Å
α	90°
β	104.25 ± 0.004°
γ	90°
Cell volume	5768.6 ± 0.4 Å³
Cell temperature	150.11 ± 0.1 K
Ambient diffraction temperature	150.11 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71072 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226863 (current)	2019-11-11	cif/ Adding structures of 4035405 via cif-deposit CGI script.	4035405.cif