Crystallography Open Database

Information card for entry 1506995

Preview

Coordinates	1506995.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 6
Formula	C36 H33 N3 O4
Calculated formula	C36 H33 N3 O4
SMILES	O(CC1c2ccccc2c2ccccc12)C(=O)N1CC[C@]2(ON=C(C2)c2ccccc2)C[C@H]1C(=O)NCc1ccccc1.O(CC1c2ccccc2c2ccccc12)C(=O)N1CC[C@@]2(ON=C(C2)c2ccccc2)C[C@@H]1C(=O)NCc1ccccc1
Title of publication	OBOC small-molecule combinatorial library encoded by halogenated mass-tags.
Authors of publication	Hwang, Sung Hee; Lehman, Alan; Cong, Xin; Olmstead, Marilyn M.; Lam, Kit S.; Lebrilla, Carlito B.; Kurth, Mark J.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	21
Pages of publication	3829 - 3832
a	9.286 ± 0.0011 Å
b	9.9036 ± 0.0012 Å
c	17.026 ± 0.002 Å
α	86.919 ± 0.002°
β	78.776 ± 0.002°
γ	70.616 ± 0.002°
Cell volume	1448.7 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 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 all reflections	0.0637
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	0.865
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.	1506995.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506995.cif
51592	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506995 via cif-deposit CGI script.	1506995.cif