Crystallography Open Database

Information card for entry 7152441

Preview

Coordinates	7152441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H42 Cl N O4
Calculated formula	C33 H42 Cl N O4
SMILES	[Cl-].O(C)c1cc2c(cc1OC)[C@@]1([C@H](O)C2)CC[C@@H]2[C@H]1[C@H]2C[NH+](Cc1ccccc1)[C@H](C)c1ccccc1.OC
Title of publication	Stereoselective construction of the tetracyclic core of Cryptotrione.
Authors of publication	Chen, Song; Rong, Chao; Feng, Pengju; Li, Songlei; Shi, Yian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	29
Pages of publication	5518 - 5520
a	12.3304 ± 0.0017 Å
b	12.3304 ± 0.0017 Å
c	38.821 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	5902.3 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0932
Residual factor for significantly intense reflections	0.0906
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.321
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
180310 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24.	7152441.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152441.cif
62973	2012-07-09	cif/ Adding structures of 7152441 via cif-deposit CGI script.	7152441.cif