Crystallography Open Database

Information card for entry 4027350

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Structure parameters

Formula	C18 H22 Cl N3 O
Calculated formula	C18 H22 Cl N3 O
SMILES	[nH+]1c(=Cc2[nH]c(c3[nH]ccc3)cc2OC)c(c(c1C)CC)C.[Cl-]
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	10.1195 ± 0.0011 Å
b	12.7149 ± 0.0013 Å
c	13.618 ± 0.0014 Å
α	90°
β	92.809 ± 0.002°
γ	90°
Cell volume	1750.1 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0639
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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.	4027350.cif
201982	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.	4027350.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027350.cif
81432	2013-04-15	cif/ Adding structures of 4027350 via cif-deposit CGI script.	4027350.cif