#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/70/2007063.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_2007063
loop_
_publ_author_name
'Kumar, Rajesh'
'Parmar, Virinder S.'
'Errington, William'
'Wengel, Jesper'
'Olsen, Carl E.'
_publ_section_title
;
 1-(3,4-Dimethoxy-α,β-dihydrocinnamoyl)pyrrole, a Novel Amide from
 Piper brachystachyum
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              363
_journal_page_last               365
_journal_paper_doi               10.1107/S0108270197015606
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C15 H17 N O3'
_chemical_formula_weight         259.30
_chemical_name_systematic
;
 3',4'-Dimethoxydihydrocinnamoylpyrrole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.992(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3731(18)
_cell_length_b                   5.7516(10)
_cell_length_c                   22.460(4)
_cell_measurement_reflns_used    3752
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.85
_cell_volume                     1310.8(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1994b)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type
'Siemens SMART CCD area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6472
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0606P)²+0.3805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                1858
_reflns_number_total             2422
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm1181.cif
_cod_data_source_block           pb719
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.3805P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.3805P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007063
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 .21963(14) .7040(2) .02371(6) .0371(4) Uani d . 1 . . O
O2 .09977(13) .1425(2) .29907(6) .0359(4) Uani d . 1 . . O
O3 -.05715(13) -.1999(2) .26458(6) .0346(3) Uani d . 1 . . O
N1 .31042(14) .4183(3) -.02329(6) .0274(4) Uani d . 1 . . N
C1 .24683(18) .4997(3) .02193(8) .0286(4) Uani d . 1 . . C
C2 .21462(19) .3244(3) .06686(9) .0333(5) Uani d . 1 . . C
H2A .2872 .3194 .1033 .040 Uiso calc R 1 . . H
H2B .2060 .1679 .0481 .040 Uiso calc R 1 . . H
C3 .08622(19) .3896(4) .08572(9) .0378(5) Uani d . 1 . . C
H3A .0948 .5485 .1030 .045 Uiso calc R 1 . . H
H3B .0143 .3919 .0491 .045 Uiso calc R 1 . . H
C1' .04874(18) .2249(3) .13204(8) .0314(4) Uani d . 1 . . C
C2' .09632(17) .2631(3) .19437(8) .0290(4) Uani d . 1 . . C
H2' .1543 .3896 .2074 .035 Uiso calc R 1 . . H
C3' .05963(17) .1181(3) .23722(8) .0272(4) Uani d . 1 . . C
C4' -.02562(17) -.0700(3) .21853(8) .0267(4) Uani d . 1 . . C
C5' -.07182(18) -.1101(3) .15697(8) .0316(4) Uani d . 1 . . C
H5' -.1288 -.2377 .1438 .038 Uiso calc R 1 . . H
C6' -.03415(19) .0383(4) .11431(8) .0356(5) Uani d . 1 . . C
H6' -.0663 .0101 .0722 .043 Uiso calc R 1 . . H
C7' .1794(2) .3397(3) .32047(9) .0373(5) Uani d . 1 . . C
H7'1 .2621 .3310 .3060 .056 Uiso calc R 1 . . H
H7'2 .1986 .3414 .3651 .056 Uiso calc R 1 . . H
H7'3 .1321 .4821 .3051 .056 Uiso calc R 1 . . H
C8' -.1523(2) -.3807(3) .24832(10) .0364(5) Uani d . 1 . . C
H8'1 -.2337 -.3154 .2241 .055 Uiso calc R 1 . . H
H8'2 -.1707 -.4517 .2853 .055 Uiso calc R 1 . . H
H8'3 -.1176 -.4990 .2244 .055 Uiso calc R 1 . . H
C1" .34158(19) .5610(3) -.06839(8) .0326(4) Uani d . 1 . . C
H1" .3186 .7204 -.0745 .039 Uiso calc R 1 . . H
C2" .41000(19) .4345(3) -.10190(8) .0350(5) Uani d . 1 . . C
H2" .4433 .4883 -.1358 .042 Uiso calc R 1 . . H
C3" .42320(19) .2055(4) -.07719(9) .0362(5) Uani d . 1 . . C
H3" .4675 .0796 -.0916 .043 Uiso calc R 1 . . H
C4" .36179(18) .1984(3) -.02967(8) .0318(4) Uani d . 1 . . C
H4" .3549 .0666 -.0050 .038 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C3' O2 C7' 117.09(14) y
C4' O3 C8' 117.71(14) y
C4" N1 C1" 108.00(14) y
C4" N1 C1 128.76(15) ?
C1" N1 C1 123.06(15) ?
O1 C1 N1 119.72(15) ?
O1 C1 C2 122.66(15) ?
N1 C1 C2 117.62(16) ?
C1 C2 C3 110.37(15) ?
C1' C3 C2 113.59(15) ?
C6' C1' C2' 118.60(16) ?
C6' C1' C3 121.36(17) ?
C2' C1' C3 120.02(18) ?
C3' C2' C1' 120.60(17) ?
O2 C3' C2' 124.91(17) ?
O2 C3' C4' 114.91(15) ?
C2' C3' C4' 120.18(17) ?
O3 C4' C5' 125.15(16) ?
O3 C4' C3' 115.37(15) ?
C5' C4' C3' 119.48(16) ?
C4' C5' C6' 119.63(18) ?
C1' C6' C5' 121.50(17) ?
C2" C1" N1 108.44(17) ?
C1" C2" C3" 107.46(16) ?
C4" C3" C2" 108.21(17) ?
C3" C4" N1 107.88(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.211(2) y
O2 C3' . 1.372(2) y
O2 C7' . 1.426(2) y
O3 C4' . 1.369(2) y
O3 C8' . 1.428(2) y
N1 C4" . 1.391(2) y
N1 C1" . 1.393(2) y
N1 C1 . 1.402(2) ?
C1 C2 . 1.512(2) ?
C2 C3 . 1.526(3) ?
C3 C1' . 1.516(2) ?
C1' C6' . 1.381(3) ?
C1' C2' . 1.402(3) ?
C2' C3' . 1.385(2) ?
C3' C4' . 1.405(2) ?
C4' C5' . 1.385(3) ?
C5' C6' . 1.398(3) ?
C1" C2" . 1.350(3) y
C2" C3" . 1.425(3) y
C3" C4" . 1.352(3) y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C4" N1 C1 O1 172.81(18) ?
C1" N1 C1 O1 -1.9(3) y
C4" N1 C1 C2 -7.4(3) ?
C1" N1 C1 C2 177.94(17) ?
O1 C1 C2 C3 33.5(3) y
N1 C1 C2 C3 -146.33(17) y
C1 C2 C3 C1' -178.59(17) y
C2 C3 C1' C6' -93.5(2) y
C2 C3 C1' C2' 87.8(2) ?
C6' C1' C2' C3' -0.7(3) ?
C3 C1' C2' C3' 178.04(16) ?
C7' O2 C3' C2' 3.6(3) ?
C7' O2 C3' C4' -175.98(15) y
C1' C2' C3' O2 -179.31(17) ?
C1' C2' C3' C4' 0.2(3) ?
C8' O3 C4' C5' -4.7(2) ?
C8' O3 C4' C3' 174.70(15) y
O2 C3' C4' O3 0.6(2) ?
C2' C3' C4' O3 -179.00(15) ?
O2 C3' C4' C5' -179.95(16) ?
C2' C3' C4' C5' 0.5(3) ?
O3 C4' C5' C6' 178.76(16) ?
C3' C4' C5' C6' -0.6(3) ?
C2' C1' C6' C5' 0.6(3) ?
C3 C1' C6' C5' -178.20(17) ?
C4' C5' C6' C1' 0.1(3) ?
C4" N1 C1" C2" 0.1(2) ?
C1 N1 C1" C2" 175.73(17) ?
N1 C1" C2" C3" -0.3(2) ?
C1" C2" C3" C4" 0.4(2) ?
C2" C3" C4" N1 -0.4(2) ?
C1" N1 C4" C3" 0.2(2) ?
C1 N1 C4" C3" -175.13(17) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21137221
