Crystallography Open Database

Information card for entry 1503636

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Structure parameters

Formula	C18 H24 N2 O2
Calculated formula	C18 H24 N2 O2
SMILES	N1=C(OC[C@@H]1C(C)C)c1cc(ccc1)C1=N[C@H](CO1)C(C)C
Title of publication	Modular synthesis of oxazolines and their derivatives.
Authors of publication	Mei, Luo; Hai, Zhang Jia; Jie, Sun; Ming, Zhou Shi; Hao, Yin; Liang, Hu Ke
Journal of publication	Journal of combinatorial chemistry
Year of publication	2009
Journal volume	11
Journal issue	2
Pages of publication	220 - 227
a	5.8138 ± 0.0015 Å
b	9.773 ± 0.003 Å
c	15.314 ± 0.004 Å
α	84.585 ± 0.004°
β	88.44 ± 0.005°
γ	79.196 ± 0.005°
Cell volume	850.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1503636.cif
176729	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.	1503636.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503636.cif
38824	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503636 via cif-deposit CGI script.	1503636.cif