Crystallography Open Database

Information card for entry 7221064

Preview

Coordinates	7221064.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ab/pb/377p
Formula	C23 H21 N O4 S
Calculated formula	C23 H21 N O4 S
SMILES	S(=O)(=O)(N1c2c(c3c4c(ccc3C1)COC4)cc(OC)cc2)c1ccc(cc1)C
Title of publication	Synthesis of Benzochromenes and Dihydrophenanthridines with Helical Motif using Garratt-Braverman and Buchwald-Hartwig Reactions
Authors of publication	Basak, Amit; Bhattacharya, Prabuddha; Senapati, Kalyan; Chattopadhyay, Krishna; Mandal, Santi M.
Journal of publication	RSC Adv.
Year of publication	2015
a	8.508 ± 0.002 Å
b	12.301 ± 0.003 Å
c	20.778 ± 0.004 Å
α	90°
β	114.172 ± 0.007°
γ	90°
Cell volume	1983.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0575
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	2.111
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221064.cif
141020	2015-07-08	cif/ Adding structures of 7221062, 7221063, 7221064 via cif-deposit CGI script.	7221064.cif