Crystallography Open Database

Information card for entry 4517968

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Structure parameters

Formula	C27 H23 Cl2 N3 O2
Calculated formula	C27 H23 Cl2 N3 O2
Title of publication	Synthesis of Chromeno[4,3-b]pyrrol-4(1H)-ones through a Multicomponent Reaction and Cyclization Strategy
Authors of publication	Lai, Xiangfeng; Che, Chao
Journal of publication	ACS Omega
Year of publication	2020
Journal volume	5
Journal issue	34
Pages of publication	21968 - 21977
a	11.1225 ± 0.0001 Å
b	15.3457 ± 0.0002 Å
c	28.5934 ± 0.0003 Å
α	90°
β	97.894 ± 0.001°
γ	90°
Cell volume	4834.15 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0493
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517968.cif
257073	2020-10-04	cif/ Updating files of 4517968 Original log message: Adding full bibliography for 4517968.cif.	4517968.cif
255865	2020-09-04	cif/ Updating files of 4517968 Original log message: Adding full bibliography for 4517968.cif.	4517968.cif
255452	2020-08-20	cif/ Adding structures of 4517968 via cif-deposit CGI script.	4517968.cif