Crystallography Open Database

Information card for entry 1506202

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Structure parameters

Formula	C9.5 H11.5 N0.5 O S0.5
Calculated formula	C19 H23 N O2 S
SMILES	S(=O)(=O)(N1CC2=C(C1)CC(=C(CC=C2)C)C)c1ccc(cc1)C
Title of publication	GaCl3-catalyzed formation of eight-membered rings from enynes bearing a cyclic olefin.
Authors of publication	Kim, Soo Min; Lee, Sang Ick; Chung, Young Keun
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	24
Pages of publication	5425 - 5427
a	5.03 ± 0.0004 Å
b	12.3658 ± 0.0009 Å
c	14.072 ± 0.001 Å
α	102.516 ± 0.001°
β	95.968 ± 0.001°
γ	95.375 ± 0.001°
Cell volume	843.74 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0576
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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.	1506202.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506202.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506202.cif
48085	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506202 via cif-deposit CGI script.	1506202.cif