#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/98/7219828.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7219828
loop_
_publ_author_name
'Mukherjee, Somnath'
'Rama Krishna, G.'
'Mukhopadhyay, Balaram'
'Malla Reddy, C.'
_publ_section_title
;
 A correlation study between hydrogen-bonded network and gelation ability
 of three galactose derivatives
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3345
_journal_paper_doi               10.1039/C5CE00229J
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C16 H22 O7'
_chemical_formula_sum            'C16 H22 O7'
_chemical_formula_weight         326.34
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-02-03 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.292(5)
_cell_length_b                   7.698(3)
_cell_length_c                   12.322(5)
_cell_measurement_reflns_used    4294
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.43
_cell_measurement_theta_min      2.35
_cell_volume                     821.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6979
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; BRUKER, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0993P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                2995
_reflns_number_total             3420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00229j2.cif
_cod_data_source_block           bm_001_smj_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219826--7219828.cif.
;
_cod_original_cell_volume        821.0(6)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7219828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O -0.4200(2) 1.1672(3) 0.37518(15) 0.0490(5) Uani 1 1 d .
O2 O 0.13182(18) 1.0221(2) 0.31630(13) 0.0337(4) Uani 1 1 d .
O3 O 0.3066(2) 1.1057(2) 0.17605(15) 0.0393(4) Uani 1 1 d .
H3A H 0.3750 1.1535 0.2299 0.059 Uiso 1 1 calc R
O4 O 0.10800(19) 0.7425(2) 0.25329(12) 0.0312(3) Uani 1 1 d .
O5 O 0.0413(2) 0.3208(3) 0.11159(16) 0.0463(5) Uani 1 1 d .
H5A H 0.1233 0.2691 0.1256 0.069 Uiso 1 1 calc R
O6 O 0.35854(19) 0.5425(2) 0.20394(13) 0.0352(4) Uani 1 1 d .
O7 O 0.44858(18) 0.7712(2) 0.12744(13) 0.0350(4) Uani 1 1 d .
C1 C -0.0094(2) 1.0541(3) 0.32781(17) 0.0286(4) Uani 1 1 d .
C2 C -0.1504(3) 1.0144(4) 0.2447(2) 0.0410(6) Uani 1 1 d .
H2 H -0.1560 0.9604 0.1757 0.049 Uiso 1 1 calc R
C3 C -0.2843(3) 1.0551(4) 0.2639(2) 0.0429(6) Uani 1 1 d .
H3 H -0.3797 1.0298 0.2069 0.052 Uiso 1 1 calc R
C4 C -0.2783(3) 1.1327(3) 0.36637(19) 0.0344(5) Uani 1 1 d .
C5 C -0.1371(3) 1.1719(4) 0.4509(2) 0.0445(6) Uani 1 1 d .
H5 H -0.1316 1.2232 0.5206 0.053 Uiso 1 1 calc R
C6 C -0.0033(3) 1.1333(4) 0.4301(2) 0.0437(6) Uani 1 1 d .
H6 H 0.0923 1.1614 0.4861 0.052 Uiso 1 1 calc R
C7 C -0.4215(4) 1.2286(6) 0.4843(3) 0.0655(9) Uani 1 1 d .
H7A H -0.3658 1.1489 0.5449 0.098 Uiso 1 1 calc R
H7B H -0.5263 1.2374 0.4805 0.098 Uiso 1 1 calc R
H7C H -0.3734 1.3409 0.5007 0.098 Uiso 1 1 calc R
C8 C 0.1305(3) 0.9164(3) 0.22325(17) 0.0273(4) Uani 1 1 d .
H8 H 0.0468 0.9512 0.1513 0.033 Uiso 1 1 calc R
C9 C 0.0893(3) 0.6246(3) 0.15928(18) 0.0297(4) Uani 1 1 d .
H9 H -0.0021 0.6599 0.0928 0.036 Uiso 1 1 calc R
C10 C 0.0582(3) 0.4460(3) 0.1996(2) 0.0385(5) Uani 1 1 d .
H10A H 0.1432 0.4133 0.2700 0.046 Uiso 1 1 calc R
H10B H -0.0353 0.4500 0.2174 0.046 Uiso 1 1 calc R
C11 C 0.2279(3) 0.6268(3) 0.12134(17) 0.0298(4) Uani 1 1 d .
H11 H 0.2005 0.5689 0.0456 0.036 Uiso 1 1 calc R
C12 C 0.2929(2) 0.8071(3) 0.11451(17) 0.0285(4) Uani 1 1 d .
H12 H 0.2378 0.8577 0.0375 0.034 Uiso 1 1 calc R
C13 C 0.2858(2) 0.9317(3) 0.20919(18) 0.0283(4) Uani 1 1 d .
H13 H 0.3686 0.9033 0.2832 0.034 Uiso 1 1 calc R
C14 C 0.4890(3) 0.6006(3) 0.1779(2) 0.0363(5) Uani 1 1 d .
C15 C 0.5174(4) 0.4826(4) 0.0886(3) 0.0598(8) Uani 1 1 d .
H15A H 0.5318 0.3654 0.1171 0.090 Uiso 1 1 calc R
H15B H 0.6082 0.5206 0.0755 0.090 Uiso 1 1 calc R
H15C H 0.4300 0.4874 0.0167 0.090 Uiso 1 1 calc R
C16 C 0.6271(3) 0.6125(5) 0.2895(2) 0.0525(7) Uani 1 1 d .
H16A H 0.6074 0.6965 0.3400 0.079 Uiso 1 1 calc R
H16B H 0.7159 0.6474 0.2726 0.079 Uiso 1 1 calc R
H16C H 0.6461 0.5011 0.3272 0.079 Uiso 1 1 calc R
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'
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
C4 O1 C7 118.1(2)
C1 O2 C8 117.24(16)
C8 O4 C9 111.83(15)
C11 O6 C14 105.53(17)
C12 O7 C14 108.65(16)
C2 C1 C6 119.3(2)
C2 C1 O2 124.32(18)
C6 C1 O2 116.33(18)
C1 C2 C3 119.7(2)
C4 C3 C2 121.0(2)
C3 C4 C5 119.7(2)
C3 C4 O1 115.6(2)
C5 C4 O1 124.7(2)
C4 C5 C6 118.9(2)
C1 C6 C5 121.3(2)
O2 C8 O4 106.93(16)
O2 C8 C13 108.78(17)
O4 C8 C13 109.73(16)
O4 C9 C11 111.99(17)
O4 C9 C10 106.82(16)
C11 C9 C10 113.10(19)
O5 C10 C9 110.16(19)
O6 C11 C9 111.82(17)
O6 C11 C12 101.66(17)
C9 C11 C12 115.00(18)
O7 C12 C11 102.89(17)
O7 C12 C13 111.11(17)
C11 C12 C13 113.58(16)
O3 C13 C8 109.70(16)
O3 C13 C12 108.72(17)
C8 C13 C12 110.14(17)
O6 C14 O7 105.75(17)
O6 C14 C16 108.9(2)
O7 C14 C16 109.9(2)
O6 C14 C15 111.0(2)
O7 C14 C15 108.6(2)
C16 C14 C15 112.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C4 1.386(3)
O1 C7 1.430(3)
O2 C1 1.392(3)
O2 C8 1.402(2)
O3 C13 1.434(3)
O4 C8 1.424(3)
O4 C9 1.432(3)
O5 C10 1.416(3)
O6 C11 1.425(3)
O6 C14 1.434(3)
O7 C12 1.424(3)
O7 C14 1.443(3)
C1 C2 1.372(3)
C1 C6 1.383(3)
C2 C3 1.385(3)
C3 C4 1.379(3)
C4 C5 1.379(4)
C5 C6 1.390(3)
C8 C13 1.520(3)
C9 C11 1.521(3)
C9 C10 1.525(3)
C11 C12 1.528(3)
C12 C13 1.530(3)
C14 C16 1.504(4)
C14 C15 1.522(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 44629762
