Crystallography Open Database

Information card for entry 4026996

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Structure parameters

Formula	C31.25 H25 Br N O6
Calculated formula	C31.25 H25 Br N O6
SMILES	c1(cc2c3c(c1)C(=O)c1c(cccc1)N3c1c(cccc1OC(=O)[C@]13CC[C@](C1(C)C)(C(=O)O3)C)C2=O)Br.CCCCC
Title of publication	Apical Functionalization of Chiral Heterohelicenes
Authors of publication	Sravan K. Surampudi; G. Nagarjuna; Daiki Okamoto; Piyali D. Chaudhuri; D. Venkataraman
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2074 - 2079
a	8.3538 ± 0.0001 Å
b	29.5716 ± 0.0005 Å
c	23.3724 ± 0.0004 Å
α	90°
β	91.021 ± 0.001°
γ	90°
Cell volume	5772.89 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1092
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1753
Weighted residual factors for all reflections included in the refinement	0.1917
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026996.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026996.cif
81061	2013-04-13	cif/ Adding structures of 4026996 via cif-deposit CGI script.	4026996.cif