Crystallography Open Database

Information card for entry 7130654

Preview

Coordinates	7130654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H35 N2 O3.5
Calculated formula	C28 H35 N2 O3.5
SMILES	c1(c(c(cc(c1)C)C)O)CN([C@@H](c1ccccc1)CO)Cc1c(c(cc(c1)C)C)O.C(#N)C.O
Title of publication	Enantiopure chiroptical probes for circular dichroism and absorbance based detection of nerve gas simulants.
Authors of publication	Debnath, Snehasish; Chatterjee, Pabitra B.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	58
Journal issue	64
Pages of publication	9006 - 9009
a	12.4889 ± 0.0007 Å
b	7.0833 ± 0.0004 Å
c	28.1105 ± 0.0016 Å
α	90°
β	93.256 ± 0.002°
γ	90°
Cell volume	2482.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7130654.cif
277619	2022-09-05	cif/ Adding structures of 7130651, 7130652, 7130653, 7130654, 7130655, 7130656, 7130657 via cif-deposit CGI script.	7130654.cif