Crystallography Open Database

Information card for entry 7127805

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Structure parameters

Formula	C28 H22 Br Cl N2 O2
Calculated formula	C28 H22 Br Cl N2 O2
SMILES	c1(ccc(cc1)c1c2C(=O)c3ccccc3c2n(c1c1ccc(cc1)Cl)NC(=O)C(C)(C)C)Br
Title of publication	Construction of indeno[1,2-b]pyrroles via chemoselective N-acylation/cyclization/Wittig reaction sequence.
Authors of publication	Edukondalu, Athukuri; Vagh, Sandip Sambhaji; Lin, Ting-Han; Lin, Wenwei
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	16
Pages of publication	2045 - 2048
a	17.544 ± 0.005 Å
b	16.528 ± 0.004 Å
c	9.324 ± 0.003 Å
α	90°
β	113.87 ± 0.007°
γ	90°
Cell volume	2472.4 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7127805.cif
262484	2021-03-05	cif/ Updating files of 7127803, 7127804, 7127805, 7127806, 7127807, 7127808, 7127809, 7127810, 7127811 Original log message: Adding full bibliography for 7127803--7127811.cif.	7127805.cif
260959	2021-01-15	cif/ Adding structures of 7127803, 7127804, 7127805, 7127806, 7127807, 7127808, 7127809, 7127810, 7127811 via cif-deposit CGI script.	7127805.cif