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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/2/00/06/2000600.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_2000600
loop_
_publ_author_name
'Mehdi, S.'
'Ravikumar, K.'
_publ_section_title
;Crystal structure of a calcium channel antagonist:
 4-(2,4-dichlorophenyl)-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraethyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1627
_journal_page_last               1630
_journal_paper_doi               10.1107/S0108270192001446
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C23 H31 Cl2 N3 O2,H2 O1'
_chemical_formula_sum            'C23 H33 Cl2 N3 O3'
_chemical_formula_weight         470.4
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.686(5)
_cell_length_b                   7.590(2)
_cell_length_c                   23.578(6)
_cell_volume                     2506.9(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.284
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_density_meas      1.213(2)
_exptl_crystal_F_000             1000
_cod_data_source_file            cr0394.cif
_cod_data_source_block           cr0394a
_cod_original_cell_volume        2507.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2000600
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1) .24740(10) -.55820(10) .67260(10) .0900(10)
Cl(2) .09880(10) .08350(10) .67480(10) .0830(10)
N(1) .43740(10) -.2472(2) .50460(10) .0440(10)
C(2) .3548(2) -.3430(3) .47880(10) .0410(10)
C(21) .3267(2) -.3465(3) .41230(10) .0550(10)
C(3) .30970(10) -.4266(3) .51300(10) .0410(10)
C(31) .2343(2) -.5614(3) .48920(10) .0460(10)
O(32) .25060(10) -.7169(2) .50630(10) .0600(10)
N(33) .15040(10) -.5169(3) .44910(10) .0580(10)
C(34) .1167(2) -.3346(4) .43710(10) .0670(10)
C(35) .0445(2) -.2832(5) .46890(10) .0880(10)
C(36) .0856(2) -.6585(5) .42010(10) .0790(10)
C(37) .1160(3) -.7465(5) .37200(10) .111(2)
C(4) .34370(10) -.4105(3) .58040(10) .0400(10)
C(5) .4468(2) -.3472(3) .60130(10) .0400(10)
C(51) .50100(10) -.4046(3) .66260(10) .0450(10)
O(52) .51110(10) -.5647(2) .67340(10) .600(10)
N(53) .53930(10) -.2835(3) .70500(10) .0510(10)
C(54) .5196(2) -.0931(3) .69920(10) .0560(10)
C(55) .4530(2) -.0311(4) .73310(10) .0720(10)
C(56) .6014(2) -.3469(5) .76210(10) .0680(10)
C(57) .7000(2) -.3921(5) .76040(10) .0900(10)
C(6) .48720(10) -.2671(3) .56450(10) .0410(10)
C(61) .5877(2) -.1975(3) .58070(10) .0510(10)
C(7) .27930(10) -.2909(3) .60340(10) .0390(10)
C(8) .2634(2) -.1168(3) .58360(10) .0480(10)
C(9) .2087(2) -.0007(3) .60450(10) .0540(10)
C(10) .1673(2) -.0585(3) .64630(10) .0540(10)
C(11) .1796(2) -.2297(3) .66700(10) .0540(10)
C(12) .2351(2) -.3430(3) .64520(10) .0480(10)
O(W) .55410(10) -.1873(2) .42330(10) .0590(10)
H1A .45931(13) -.1718(2) .48226(7) ?
H21A .26934(18) -.415(4) .39736(9) ?
H21B .31554(18) -.2284(4) .39719(9) ?
H21C .37685(18) -.3989(4) .39970(9) ?
H34A .08831(19) -.3205(4) .39503(12) ?
H34B .17025(19) -.2561(4) .44956(12) ?
H35A .0243(2) -.1635(5) .45965(14) ?
H35B -.0097(2) -.3601(5) .45600(14) ?
H35C .0730(2) -.2951(5) .51106(14) ?
H36A .0220(2) -.6132(5) .40418(13) ?
H36B .0851(2) -.7461(5) .44940(13) ?
H37A .0732(3) -.8402(6) .35390(15) ?
H37B .1158(3) -.6587(6) .34267(15) ?
H37C .1794(3) -.7927(6) .38825(15) ?
H4A .34156(15) -.5260(3) .59654(9) ?
H54A .49228(18) -.0649(3) .65792(11) ?
H54B .57877(18) -.0300(3) .71364(11) ?
H55A .4426(2) .0935(4) .72780(13) ?
H55B .3933(2) -.0919(4) .71832(13) ?
H55C .4806(2) -.0566(4) .77461(13) ?
H56A .5733(2) -.4511(4) .77283(11) ?
H56B .6056(2) -.2596(4) .79223(11) ?
H57A .7389(2) -.4350(5) .79821(14) ?
H57B .6957(2) -.4805(5) .73057(14) ?
H57C .7283(2) -.2874(5) .75013(14) ?
H61A .61800(16) -.2150(3) .62245(10) ?
H61B .62277(16) -.2590(3) .55844(10) ?
H61C .58637(16) -.0740(3) .57173(10) ?
H8A .29299(17) -.0762(3) .55481(10) ?
H9A .19831(18) .1178(3) .58974(11) ?
H11A .15042(18) -.2695(3) .69611(10) ?
H10W .61231(12) -.2150(2) .44474(7) ?
H2OW .53339(12) -.2686(2) .39541(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(1) C(12) 1.745(2)
N(1) C(2) 1.389(3)
C(2) C(21) 1.496(3)
C(3) C(31) 1.488(3)
C(31) O(32) 1.247(3)
N(33) C(34) 1.468(4)
C(34) C(35) 1.521(5)
C(4) C(5) 1.522(3)
C(5) C(51) 1.491(3)
C(51) O(52) 1.241(3)
N(53) C(54) 1.472(3)
C(54) C(55) 1.511(5)
C(6) C(61) 1.504(3)
C(7) C(12) 1.391(4)
C(9) C(10) 1.376(4)
C(11) C(12) 1.386(3)
Cl(2) C(10) 1.740(3)
N(1) C(6) 1.390(2)
C(2) C(3) 1.346(3)
C(3) C(4) 1.520(3)
C(31) N(33) 1.350(3)
N(33) C(36) 1.463(4)
C(36) C(37) 1.495(5)
C(4) C(7) 1.523(3)
C(5) C(6) 1.336(3)
C(51) N(53) 1.350(3)
N(53) C(56) 1.463(3)
C(56) C(57) 1.501(5)
C(7) C(8) 1.397(3)
C(8) C(9) 1.379(3)
C(10) C(11) 1.381(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053423