Crystallography Open Database

Information card for entry 1516693

Preview

Coordinates	1516693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H32 N2 O3
Calculated formula	C43 H32 N2 O3
SMILES	C1(=O)[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1c(cccc1)CC)c1ccccc1.C(#N)C
Title of publication	Experimental Study of the Cooperativity of CH-π Interactions.
Authors of publication	Zhao, Chen; Li, Ping; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	13
Pages of publication	3520 - 3523
a	10.6344 ± 0.0009 Å
b	13.5264 ± 0.0011 Å
c	22.2337 ± 0.0018 Å
α	90°
β	94.961 ± 0.002°
γ	90°
Cell volume	3186.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0449
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176729 (current)	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.	1516693.cif
119278	2014-07-05	cif/ Updating files of 1516691, 1516692, 1516693, 1516694 Original log message: Adding full bibliography for 1516691--1516694.cif.	1516693.cif
117908	2014-06-20	cif/ Adding structures of 1516693 via cif-deposit CGI script.	1516693.cif