Crystallography Open Database

Information card for entry 1508536

Preview

Coordinates	1508536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H37 N2 O5
Calculated formula	C49 H37 N2 O5
SMILES	O=C1N(c2c(cccc2C(C)C)C(C)C)C(=O)c2ccc3c4cccc5c(ccc(c6ccc1c2c36)c45)c1ccc2c3c(cccc13)C(=O)N(C2=O)CCCO
Title of publication	DNA-Enforced Conformational Restriction of an Atropisomer
Authors of publication	Cheriya, Rijo T.; Joy, Jimmy; Rajagopal, Shinaj K.; Nagarajan, Kalaivanan; Hariharan, Mahesh
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2012
Journal volume	116
Journal issue	42
Pages of publication	22631
a	10.4825 ± 0.0003 Å
b	12.3742 ± 0.0004 Å
c	16.3558 ± 0.0005 Å
α	83.7391 ± 0.0018°
β	86.7693 ± 0.0018°
γ	68.5231 ± 0.0016°
Cell volume	1962.16 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508536.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508536.cif
72042	2013-01-21	cif/ Adding structures of 1508536 via cif-deposit CGI script.	1508536.cif