Crystallography Open Database

Information card for entry 2243404

Preview

Coordinates	2243404.cif
Structure factors	2243404.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-{[6,7-Dimethoxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methylidene}-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-9-one methanol monosolvate
Formula	C30 H30 N4 O6
Calculated formula	C30 H30 N4 O6
SMILES	O(c1cc2CCN(C(c2cc1OC)c1ccc(N(=O)=O)cc1)/C=C\1c2nc3ccccc3c(=O)n2CC1)C.CO
Title of publication	Stereochemistry of the methylidene-bridged quinazoline-isoquinoline alkaloid 3-{[6,7-dimethoxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methylidene}-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-9-one methanol monosolvate
Authors of publication	Tojiboev, Akmal; Zhurakulov, Sherzod; Vinogradova, Valentina; Englert, Ulli; Wang, Ruimin
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	6
Pages of publication	914 - 919
a	16.326 ± 0.004 Å
b	8.0566 ± 0.0019 Å
c	20.565 ± 0.005 Å
α	90°
β	104.497 ± 0.006°
γ	90°
Cell volume	2618.8 ± 1.1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
252318 (current)	2020-05-23	cif/ hkl/ Adding structures of 2243404 via cif-deposit CGI script.	2243404.cif 2243404.hkl