Crystallography Open Database

Information card for entry 4027351

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Structure parameters

Formula	C19 H25 N3 O4 S
Calculated formula	C19 H25 N3 O4 S
SMILES	O(c1cc([nH+]c1=Cc1[nH]c(c(c1C)CC)C)c1[nH]ccc1)C.O=S(=O)([O-])C
Title of publication	Conformational Analysis of a Model Synthetic Prodiginine
Authors of publication	María García-Valverde; Ignacio Alfonso; David Quiñonero; Roberto Quesada
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6538 - 6544
a	9.5644 ± 0.0009 Å
b	10.5005 ± 0.001 Å
c	19.778 ± 0.0019 Å
α	83.838 ± 0.002°
β	86.955 ± 0.002°
γ	89.422 ± 0.002°
Cell volume	1972 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1151
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027351.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027351.cif
93859	2014-01-18	cif/4: Small fixes, mostly wrong Z-values/formulae.	4027351.cif
81433	2013-04-15	cif/ Adding structures of 4027351 via cif-deposit CGI script.	4027351.cif