Crystallography Open Database

Information card for entry 4038418

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Structure parameters

Chemical name	3-acetyl-4-isopropylpyrrole
Formula	C9 H13 N O
Calculated formula	C9 H13 N O
SMILES	c1c(c(c[nH]1)C(=O)C)C(C)C
Title of publication	Targeted Synthesis of Regioisomerically Pure Dodecasubstituted Type I Porphyrins through the Exploitation of Peri-interactions.
Authors of publication	Kielmann, Marc; Flanagan, Keith J.; Senge, Mathias O.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	9.0803 ± 0.0008 Å
b	6.7468 ± 0.0006 Å
c	14.6471 ± 0.0012 Å
α	90°
β	91.91 ± 0.002°
γ	90°
Cell volume	896.83 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038418.cif
252402	2020-05-28	cif/ Adding structures of 4038418 via cif-deposit CGI script.	4038418.cif