#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009710.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_2009710
loop_
_publ_author_name
'Youping, H.'
'Jianqiu, S.'
'Genbo, S.'
_publ_section_title
;
 3-(4-Chlorophenyl)-1-(3-thienyl)-2-propen-1-one
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              804
_journal_page_last               805
_journal_paper_doi               10.1107/S0108270193010947
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H9 Cl O S'
_chemical_formula_weight         248.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.94(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.9420(10)
_cell_length_b                   4.868(2)
_cell_length_c                   20.104(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     578.4(3)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021941
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2782
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  1.1164
_exptl_absorpt_correction_T_min  0.8068
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      1.43
_exptl_crystal_density_method    'flotation in ?'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.64
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2009
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          2009
_reflns_number_total             2650
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1058.cif
_cod_data_source_block           hu1058_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009710
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(1) .8790(2) .3472 .44555(6)
S(1) .4937(2) -1.2349(4) .06729(7)
O(1) -.0224(5) -.7809(9) .2046(2)
C(1) .7131(7) .1082(9) .3989(2)
C(2) .5112(7) .0220(10) .4221(2)
C(3) .3794(6) -.1640(10) .3836(2)
C(4) .4436(6) -.2723(8) .3246(2)
C(5) .6506(6) -.1810(10) .3039(2)
C(6) .7820(7) .0050(10) .3404(2)
C(7) .2951(7) -.4610(10) .2841(2)
C(8) .3449(7) -.6080(10) .2335(2)
C(9) .1788(7) -.7870(10) .1953(2)
C(10) .2546(7) -.9710(10) .1435(2)
C(11) .1089(7) -1.1510(10) .1055(2)
C(12) .2112(8) -1.3090(10) .0603(2)
C(13) .4716(7) -.9970(10) .1270(2)
H(1) .4636 .0926 .4654
H(2) .2326 -.2227 .3992
H(3) .7021 -.2542 .2618
H(4) .9292 .0650 .3253
H(5) .1363 -.4790 .2959
H(6) .5034 -.5994 .2208
H(7) -.0567 -1.1632 .1100
H(8) .1338 -1.4462 .0288
H(9) .6011 -.8851 .1469
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
C(13) S(1) C(12) 93.2(2) yes
C(6) C(1) C(2) 121.0(4) yes
C(6) C(1) Cl(1) 120.1(3) yes
C(2) C(1) Cl(1) 118.8(3) yes
C(3) C(2) C(1) 117.9(4) yes
C(2) C(3) C(4) 122.6(4) yes
C(3) C(4) C(5) 117.2(4) yes
C(3) C(4) C(7) 120.8(4) yes
C(5) C(4) C(7) 121.9(4) yes
C(6) C(5) C(4) 121.4(4) yes
C(5) C(6) C(1) 119.8(4) yes
C(8) C(7) C(4) 127.5(4) yes
C(7) C(8) C(9) 122.5(4) yes
O(1) C(9) C(8) 121.3(4) yes
O(1) C(9) C(10) 119.5(4) yes
C(8) C(9) C(10) 119.2(4) yes
C(13) C(10) C(11) 110.7(4) yes
C(13) C(10) C(9) 126.1(4) yes
C(11) C(10) C(9) 123.2(4) yes
C(12) C(11) C(10) 114.7(4) yes
C(11) C(12) S(1) 108.9(3) yes
C(10) C(13) S(1) 112.4(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) C(1) 1.736(4) yes
S(1) C(13) 1.682(5) yes
S(1) C(12) 1.708(5) yes
O(1) C(9) 1.229(5) yes
C(1) C(6) 1.381(6) yes
C(1) C(2) 1.396(6) yes
C(2) C(3) 1.380(6) yes
C(3) C(4) 1.387(6) yes
C(4) C(5) 1.411(5) yes
C(4) C(7) 1.463(6) yes
C(5) C(6) 1.358(6) yes
C(7) C(8) 1.302(6) yes
C(8) C(9) 1.469(6) yes
C(9) C(10) 1.479(6) yes
C(10) C(13) 1.370(6) yes
C(10) C(11) 1.402(6) yes
C(11) C(12) 1.377(7) yes
C(2) H(1) 1.002 no
C(3) H(2) 0.999 no
C(5) H(3) 0.996 no
C(6) H(4) 1.000 no
C(7) H(5) 1.001 no
C(8) H(6) 1.002 no
C(11) H(7) 1.000 no
C(12) H(8) 0.999 no
C(13) H(9) 0.994 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 25098996
