Crystallography Open Database

Information card for entry 4339518

Preview

Coordinates	4339518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 N4 O
Calculated formula	C21 H30 N4 O
SMILES	n1(nc(cc1C)C)C(n1nc(cc1C)C)[C@H](O)C1=CC[C@H]2C[C@@H]1C2(C)C
Title of publication	Highly diastereoselective nucleophilic addition to myrtenal. Straightforward synthesis of an enantiopure scorpionate ligand.
Authors of publication	Otero, Antonio; Fernandez-Baeza, Juan; Antiñolo, Antonio; Tejeda, Juan; Lara-Sanchez, Agustín; Sanchez-Barba, Luis F; Sanchez-Molina, Margarita; Franco, Sonia; López-Solera, Maria I; Rodríguez, Ana M
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	21
Pages of publication	8475 - 8477
a	11.516 ± 0.002 Å
b	13.671 ± 0.003 Å
c	13.296 ± 0.003 Å
α	90°
β	99.851 ± 0.009°
γ	90°
Cell volume	2062.4 ± 0.7 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2346
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1742
Goodness-of-fit parameter for all reflections included in the refinement	0.646
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
179498 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/95.	4339518.cif
117359	2014-06-14	cif/ Adding structures of 4339518, 4339519 via cif-deposit CGI script.	4339518.cif