Crystallography Open Database

Information card for entry 1504927

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Structure parameters

Formula	C16 H15 N O
Calculated formula	C16 H15 N O
SMILES	O=C1N(c2c(c3c(cccc3)C1)c(ccc2)C)C
Title of publication	Atropisomeric properties of the dibenzo[b,d]azepin-6-one nucleus.
Authors of publication	Tabata, Hidetsugu; Akiba, Kumi; Lee, Shoukou; Takahashi, Hideyo; Natsugari, Hideaki
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	21
Pages of publication	4871 - 4874
a	8.04449 ± 0.00015 Å
b	8.25073 ± 0.00015 Å
c	18.716 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1242.24 ± 0.04 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.032
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	0.715
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504927.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504927.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504927.cif
42470	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504927 via cif-deposit CGI script.	1504927.cif