Crystallography Open Database

Information card for entry 1518421

Preview

Coordinates	1518421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 N2 O4 S
Calculated formula	C23 H28 N2 O4 S
SMILES	S(=O)(=O)(N[C@@H]1c2c(N3[C@@]1(CC=C)CCC3)cc(OC)cc2OC)c1ccc(cc1)C.S(=O)(=O)(N[C@H]1c2c(N3[C@]1(CC=C)CCC3)cc(OC)cc2OC)c1ccc(cc1)C
Title of publication	One-Pot Protocol to Functionalized Benzopyrrolizidine Catalyzed Successively by Rh2(OAc)4 and Cu(OTf)2: A Transition Metal-Lewis Acid Catalysis Relay.
Authors of publication	Xu, Hua-Dong; Jia, Zhi-Hong; Xu, Ke; Zhou, Hao; Shen, Mei-Hua
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	1
Pages of publication	66 - 69
a	10.543 ± 0.002 Å
b	9.344 ± 0.002 Å
c	22.465 ± 0.005 Å
α	90°
β	92.128 ± 0.003°
γ	90°
Cell volume	2211.6 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1189
Residual factor for significantly intense reflections	0.1127
Weighted residual factors for significantly intense reflections	0.2855
Weighted residual factors for all reflections included in the refinement	0.288
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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.	1518421.cif
130831	2015-02-04	cif/ Updating files of 1518421, 1518422 Original log message: Adding full bibliography for 1518421--1518422.cif.	1518421.cif
128690	2014-12-13	cif/ Adding structures of 1518421, 1518422 via cif-deposit CGI script.	1518421.cif