Crystallography Open Database

Information card for entry 4511354

Preview

Coordinates	4511354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 Br N2 O7 S
Calculated formula	C27 H32 Br N2 O7 S
SMILES	Brc1ccc(S(=O)(=O)[O-])cc1.O(c1ccccc1)CC(O)COc1ccc(NC(=O)CC[N+](C)(C)C)cc1
Title of publication	Mechanistic Flexibility of Solvent-Assisted Solid-to-Solid Polymorphic Transition Causing Preferential Enrichment: Significant Contribution of π/π and CH/π Interactions as Well as Hydrogen Bonds
Authors of publication	Horiguchi, Masahiro; Okuhara, Shinichiro; Shimano, Eiji; Fujimoto, Daisuke; Takahashi, Hiroki; Tsue, Hirohito; Tamura, Rui
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	9
Pages of publication	1643
a	6.2494 ± 0.0004 Å
b	15.578 ± 0.002 Å
c	15.62 ± 0.002 Å
α	110.665 ± 0.005°
β	100.549 ± 0.006°
γ	82.736 ± 0.007°
Cell volume	1395.6 ± 0.3 Å³
Cell temperature	296.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4511354.cif
116943	2014-06-14	cif/ Adding structures of 4511354 via cif-deposit CGI script.	4511354.cif