Crystallography Open Database

Information card for entry 1506037

Preview

Coordinates	1506037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.4 H45.85 Cl2.95 N2 O7
Calculated formula	C37.4 H45.85 Cl2.95 N2 O7
SMILES	Clc1c(OC)ccc(C[C@H]2NC(=O)C=C3C(=CC[C@@H](OC(=O)[C@@H](OC(=O)C(CNC2=O)(C)C)CC(C)C)C3)c2ccccc2)c1.ClC(Cl)Cl.CCCCC
Title of publication	Total synthesis of cryptophycin analogues via a scaffold approach.
Authors of publication	McCubbin, J. Adam; Maddess, Matthew L.; Lautens, Mark
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	14
Pages of publication	2993 - 2996
a	10.458 ± 0.0003 Å
b	17.824 ± 0.0005 Å
c	21.122 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3937.2 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1032
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	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.	1506037.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506037.cif
47943	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506037 via cif-deposit CGI script.	1506037.cif