#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/93/2009372.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_2009372
loop_
_publ_author_name
'Li, Z.'
'Su, G.'
_publ_section_title
;
 Structure of 4-chlorochalcone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              126
_journal_page_last               127
_journal_paper_doi               10.1107/S0108270193005992
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H11 Cl O'
_chemical_formula_weight         242.70
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90.
_cell_angle_beta                 99.18
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.211(2)
_cell_length_b                   5.869(2)
_cell_length_c                   25.291(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      6.5
_cell_volume                     1203.2(6)
_diffrn_measurement_device       'Rigaku MSC/AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2498
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  1.3409
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_type
' empirical based on \y scans (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       plate
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.18
_refine_ls_goodness_of_fit_obs   1.36
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1264
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1264
_reflns_number_total             2328
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1057.cif
_cod_data_source_block           cr1057_structure_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1203.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H11 Cl1 O1'
_cod_database_code               2009372
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(1) .53200(10) .1672(2) -.09416(4)
O(1) 1.0844(3) 1.1110(4) .13450(10)
C(1) .6451(4) .3432(5) -.04660(10)
C(2) .6741(4) .2757(5) .00650(10)
C(3) .7644(4) .4137(6) .04400(10)
C(4) .8238(3) .6239(5) .02990(10)
C(5) .7914(4) .6856(5) -.02380(10)
C(6) .7040(4) .5474(6) -.06200(10)
C(7) .9177(4) .7774(5) .06860(10)
C(8) .9860(4) .7378(6) .11830(10)
C(9) 1.0806(4) .9151(6) .15120(10)
C(10) 1.1723(4) .8585(5) .20500(10)
C(11) 1.1522(4) .6557(6) .23180(10)
C(12) 1.2366(5) .6188(7) .28260(10)
C(13) 1.3430(5) .7795(8) .30720(10)
C(14) 1.3679(5) .9797(7) .2809(2)
C(15) 1.2821(5) 1.0178(6) .23070(10)
H(1) .6318 .1348 .0168
H(2) .7868 .3652 .0803
H(3) .8308 .8280 -.0344
H(4) .6848 .5924 -.0986
H(5) .9315 .9277 .0560
H(6) .9742 .5916 .1333
H(7) 1.0797 .5419 .2149
H(8) 1.2207 .4807 .3006
H(9) 1.3999 .7535 .3424
H(10) 1.4442 1.0901 .2974
H(11) 1.2980 1.1570 .2130
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(6) C(1) C(2) 120.8(3) yes
C(6) C(1) Cl(1) 119.7(2) yes
C(2) C(1) Cl(1) 119.5(3) yes
H(1) C(2) C(3) 120.23 no
H(1) C(2) C(1) 120.23 no
C(3) C(2) C(1) 119.5(3) yes
H(2) C(3) C(2) 119.38 no
H(2) C(3) C(4) 119.36 no
C(2) C(3) C(4) 121.3(3) yes
C(5) C(4) C(3) 117.4(3) yes
C(5) C(4) C(7) 119.5(3) yes
C(3) C(4) C(7) 123.1(3) yes
H(3) C(5) C(6) 118.95 no
H(3) C(5) C(4) 118.93 no
C(6) C(5) C(4) 122.1(3) yes
H(4) C(6) C(1) 120.55 no
H(4) C(6) C(5) 120.54 no
C(1) C(6) C(5) 118.9(3) yes
H(5) C(7) C(8) 115.38 no
H(5) C(7) C(4) 115.39 no
C(8) C(7) C(4) 129.2(3) yes
H(6) C(8) C7) 119.28 no
H(6) C(8) C(9) 119.25 no
C(7) C(8) C(9) 121.5(3) yes
O(1) C(9) C(8) 120.4(3) yes
O(1) C(9) C(10) 119.2(3) yes
C(8) C(9) C(10) 120.3(3) yes
C(15) C(10) C(11) 117.9(3) yes
C(15) C(10) C(9) 118.4(3) yes
C(11) C(10) C(9) 123.7(3) yes
H(7) C(11) C(12) 119.76 no
H(7) C(11) C(10) 119.75 no
C(12) C(11) C(10) 120.5(3) yes
H(8) C(12) C(13) 119.77 no
H(8) C(12) C(11) 119.75 no
C(13) C(12) C(11) 120.5(3) yes
H(9) C(13) C(12) 119.99 no
H(9) C(13) C(14) 120.01 no
C(12) C(13) C(14) 120.0(3) yes
H(10) C(14) C(15) 120.25 no
H(10) C(14) C(13) 120.27 no
C(15) C(14) C(13) 119.5(3) yes
H(11) C(15) C(14) 119.21 no
H(11) C(15) C(10) 119.15 no
C(14) C(15) C(10) 121.6(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) 1.737(3) yes
O(1) C(9) 1.227(4) yes
C(1) C(6) 1.372(4) yes
C(1) C(2) 1.384(4) yes
C(2) H(1) 0.950 no
C(2) C(3) 1.371(4) yes
C(3) H(2) 0.950 no
C(3) C(4) 1.393(4) yes
C(4) C(5) 1.390(4) yes
C(4) C(7) 1.457(4) yes
C(5) H(3) 0.950 no
C(5) C(6) 1.374(4) yes
C(6) H(4) 0.951 no
C(7) H(5) 0.950 no
C(7) C(8) 1.313(4) yes
C(8) H(6) 0.950 no
C(8) C(9) 1.474(4) yes
C(9) C(10) 1.484(4) yes
C(10) C(15) 1.387(4) yes
C(10) C(11) 1.392(4) yes
C(11) H(7) 0.950 no
C(11) C(12) 1.375(5) yes
C(12) H(8) 0.950 no
C(12) C(13) 1.366(5) yes
C(13) H(9) 0.950 no
C(13) C(14) 1.382(5) yes
C(14) H(10) 0.950 no
C(14) C(15) 1.367(5) yes
C(15) H(11) 0.950 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 5377022
