Crystallography Open Database

Information card for entry 1540633

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Structure parameters

Formula	C26 H31 Br N2 O7 S
Calculated formula	C26 H31 Br N2 O7 S
SMILES	Brc1c([O-])c(c2c(c(n(c2c1)C)CSc1ccccc1)C(=O)OCC)C[NH+](C)C.OC(=O)CCC(=O)O
Title of publication	Role ofWater Molecules to the Electronic States of M-DNA
Authors of publication	Mizoguchi, Kenji; Sakamoto, Hirokazu
Journal of publication	Crystals
Year of publication	2015
Journal volume	5
Journal issue	4
Pages of publication	475
a	10.418 ± 0.0011 Å
b	14.7052 ± 0.0015 Å
c	17.8673 ± 0.0018 Å
α	90°
β	99.129 ± 0.002°
γ	90°
Cell volume	2702.6 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
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	0.0419
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540633.cif
170837	2015-12-06	cif/ Adding structures of 1540633 via cif-deposit CGI script.	1540633.cif