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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000189.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000189
loop_
_publ_author_name
'Zhang, H.'
'Self, J.'
'Khanapure, S. P.'
'Biehl, E.'
_publ_section_title
;
 Structure of
 10-benzyl-2-[(3,4-dimethoxyphenyl)methyl]phenothiazine-1-carbonitrile
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2465
_journal_page_last               2466
_journal_paper_doi               10.1107/S0108270191005346
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C29 H24 N2 O2 S'
_chemical_formula_weight         464.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                71.07(2)
_cell_angle_beta                 67.26(2)
_cell_angle_gamma                75.61(2)
_cell_formula_units_Z            2
_cell_length_a                   9.967(3)
_cell_length_b                   10.912(3)
_cell_length_c                   12.258(3)
_cell_volume                     1151.4(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.162
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_F_000             488
_cod_data_source_file            st0511.cif
_cod_data_source_block           st0511a
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 1' after consulting the original
 publication.

 Antanas Vaitkus,
 2017-09-11
;
_cod_original_cell_volume        1151.4(8)
_cod_original_sg_symbol_Hall     'P 1'
_cod_original_sg_symbol_H-M      'P 1'
_cod_original_formula_sum        'C29 H24 N2 O2 S1'
_cod_database_code               2000189
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .31442(17) .46502(15) .13095(14) .0330(7)
C(2) .41408(18) .37307(16) .18307(15) .0377(7)
C(3) .4965(2) .41643(18) .22763(17) .0439(8)
C(4) .4791(2) .54667(19) .22462(17) .0428(8)
S(5) .33564(6) .79582(5) .20020(5) .0456(2)
C(6) .3171(2) 1.00880(17) .00834(19) .0441(8)
C(7) .2732(2) 1.07633(18) -.09131(19) .0486(9)
C(8) .2046(2) 1.01665(18) -.13392(19) .0485(8)
C(9) .1772(2) .88864(17) -.07627(18) .0422(8)
N(10) .18295(15) .69160(13) .09060(13) .0362(6)
C(4a) .37226(18) .63594(16) .18219(15) .0344(7)
C(5a) .28861(17) .88059(16) .06802(16) .0361(7)
C(9a) .21598(17) .82032(15) .02708(15) .0336(7)
C(10a) .28797(17) .59783(15) .13366(14) .0313(6)
C(11) .24863(19) .41734(16) .06970(16) .0397(7)
N(12) .2049(2) .37160(17) .02026(17) .0569(9)
C(13) .4299(2) .22906(18) .19316(17) .0454(8)
C(14) .34270(18) .15233(15) .31798(15) .0347(8)
C(15) .40622(19) .02743(16) .36627(16) .0355(7)
C(16) .33179(18) -.04933(15) .47737(15) .0352(7)
C(17) .18903(18) -.00140(16) .54419(15) .0359(7)
C(18) .1266(2) .12251(17) .49734(17) .0398(8)
C(19) .2027(2) .19904(17) .38466(17) .0401(8)
C(20) .04633(19) .65744(17) .09559(17) .0370(7)
C(21) -.03599(17) .58081(15) .22127(15) .0334(7)
C(22) -.0990(2) .47467(18) .23432(18) .0439(8)
C(23) -.1797(2) .4067(2) .3484(2) .0547(10)
C(24) -.1991(2) .4445(2) .4505(2) .0590(10)
C(25) -.1390(3) .5505(3) .4389(2) .0617(11)
C(26) -.0573(2) .6179(2) .32504(19) .0489(9)
O(27) .38702(13) -.17279(11) .52954(12) .0475(6)
C(28) .5274(2) -.2265(2) .4604(2) .0489(9)
O(29) .12345(13) -.08521(12) .65274(11) .0474(6)
C(30) -.0242(2) -.0433(3) .7200(2) .0513(10)
H(3) .569(2) .3522(19) .2587(17) ?
H(4) .538(2) .5764(18) .2534(17) ?
H(6) .367(2) 1.0472(19) .0364(17) ?
H(7) .294(2) 1.1627(19) -.1315(17) ?
H(8) .173(2) 1.061(2) -.205(2) ?
H(9) .132(2) .8460(19) -.1096(18) ?
H(13a) .535(2) .1912(19) .1773(18) ?
H(13b) .405(2) .218(2) .128(2) ?
H(15) .503(2) -.0039(16) .3206(15) ?
H(18) .027(2) .1567(18) .5423(17) ?
H(19) .1560(19) .2842(18) .3531(16) ?
H(20a) .060(2) .6110(18) .0325(17) ?
H(20b) -.017(2) .743(2) .0753(18) ?
H(22) -.082(2) .4487(19) .1601(18) ?
H(23) -.220(3) .332(2) .357(2) ?
H(24) -.248(3) .397(2) .526(2) ?
H(25) -.152(3) .577(2) .509(2) ?
H(26) -.013(2) .694(2) .3160(19) ?
H(28a) .542(2) -.316(2) .507(2) ?
H(28b) .527(2) -.2251(19) .381(2) ?
H(28c) .604(2) -.177(2) .4475(18) ?
H(30a) -.053(2) -.120(2) .789(2) ?
H(30b) -.026(3) .032(2) .751(2) ?
H(30c) -.086(2) -.021(2) .672(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 15083288