Crystallography Open Database

Information card for entry 1517798

Preview

Coordinates	1517798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 Cl2 N3 O5
Calculated formula	C30 H25 Cl2 N3 O5
SMILES	O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2cccnc2c2ncccc12)C)c1c(OC)cccc1OC)C.ClCCl
Title of publication	The CH-π Interactions of Methyl Ethers as a Model for Carbohydrate-N-Heteroarene Interactions.
Authors of publication	Li, Ping; Parker, Trent M.; Hwang, Jungwun; Deng, Fengyuan; Smith, Mark D.; Pellechia, Perry J.; Sherrill, C. David; Shimizu, Ken D.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5064 - 5067
a	9.067 ± 0.002 Å
b	12.47 ± 0.003 Å
c	13.647 ± 0.003 Å
α	63.737 ± 0.004°
β	85.712 ± 0.004°
γ	73.393 ± 0.004°
Cell volume	1323.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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.	1517798.cif
124900	2014-10-06	cif/ Updating files of 1517798, 1517799, 1517800 Original log message: Adding full bibliography for 1517798--1517800.cif.	1517798.cif
124077	2014-09-20	cif/ Adding structures of 1517798 via cif-deposit CGI script.	1517798.cif