Crystallography Open Database

Information card for entry 7240964

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Structure parameters

Formula	C20 H18 N2 O3 S
Calculated formula	C20 H18 N2 O3 S
SMILES	s1c2cc(OC)ccc2n2c1nc(c2CC(=O)OCC)c1ccccc1
Title of publication	Visible light-induced photocatalytic C–H ethoxycarbonylmethylation of imidazoheterocycles with ethyl diazoacetate
Authors of publication	Bhattacharjee, Suvam; Laru, Sudip; Samanta, Sadhanendu; Singsardar, Mukta; Hajra, Alakananda
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	47
Pages of publication	27984 - 27988
a	7.0148 ± 0.0014 Å
b	17.582 ± 0.004 Å
c	14.402 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1776.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	0.856
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240964.cif
258073	2020-10-06	cif/ Updating files of 7240964 Original log message: Adding full bibliography for 7240964.cif.	7240964.cif
254646	2020-07-29	cif/ Adding structures of 7240964 via cif-deposit CGI script.	7240964.cif