#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/98/7219827.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_7219827
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         'C13 H18 O7'
_chemical_formula_sum            'C13 H18 O7'
_chemical_formula_weight         286.27
_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                 95.696(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8576(6)
_cell_length_b                   9.2069(12)
_cell_length_c                   14.7648(19)
_cell_measurement_reflns_used    4248
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.20
_cell_measurement_theta_min      2.61
_cell_volume                     657.07(15)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\ f and \ w 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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4793
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; BRUKER, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.019
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.006
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2593
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.367
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                2442
_reflns_number_total             2593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00229j2.cif
_cod_data_source_block           bm_003_betaompa_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_sg_symbol_H-M      P2(1)
_cod_database_code               7219827
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
C11 C 0.8014(6) 0.6832(3) 0.06599(18) 0.0120(6) Uani 1 1 d .
H11 H 0.7018 0.7465 0.0205 0.014 Uiso 1 1 calc R
C8 C 0.7592(7) 0.5041(3) 0.22513(19) 0.0125(6) Uani 1 1 d .
H8 H 0.5613 0.5136 0.2319 0.015 Uiso 1 1 calc R
C4 C 0.8172(7) 0.4497(3) 0.3840(2) 0.0154(7) Uani 1 1 d .
C13 C 0.8980(7) 0.8859(3) 0.18489(19) 0.0140(6) Uani 1 1 d .
H13A H 0.8608 0.9144 0.2457 0.017 Uiso 1 1 calc R
H13B H 1.0968 0.8771 0.1843 0.017 Uiso 1 1 calc R
C10 C 0.6812(6) 0.5296(3) 0.05747(18) 0.0109(6) Uani 1 1 d .
H10 H 0.4809 0.5361 0.0604 0.013 Uiso 1 1 calc R
C12 C 0.7633(6) 0.7396(3) 0.16194(19) 0.0111(6) Uani 1 1 d .
H12 H 0.5651 0.7466 0.1686 0.013 Uiso 1 1 calc R
C9 C 0.8021(7) 0.4299(3) 0.1345(2) 0.0134(6) Uani 1 1 d .
H9 H 0.9986 0.4107 0.1298 0.016 Uiso 1 1 calc R
C6 C 0.5683(7) 0.5703(4) 0.4958(2) 0.0183(7) Uani 1 1 d .
H6 H 0.4385 0.6387 0.5101 0.022 Uiso 1 1 calc R
C3 C 0.9500(7) 0.3639(3) 0.4523(2) 0.0180(7) Uani 1 1 d .
H3 H 1.0789 0.2952 0.4378 0.022 Uiso 1 1 calc R
C5 C 0.6299(8) 0.5537(3) 0.4058(2) 0.0188(7) Uani 1 1 d .
H5 H 0.5443 0.6130 0.3604 0.023 Uiso 1 1 calc R
C1 C 0.7028(7) 0.4837(3) 0.56402(19) 0.0160(7) Uani 1 1 d .
C2 C 0.8921(7) 0.3796(4) 0.5422(2) 0.0196(7) Uani 1 1 d .
H2 H 0.9797 0.3207 0.5875 0.024 Uiso 1 1 calc R
C7 C 0.5138(8) 0.6153(4) 0.6834(2) 0.0255(8) Uani 1 1 d .
H7A H 0.5976 0.7023 0.6630 0.038 Uiso 1 1 calc R
H7B H 0.5212 0.6160 0.7486 0.038 Uiso 1 1 calc R
H7C H 0.3244 0.6107 0.6579 0.038 Uiso 1 1 calc R
O5 O 1.0867(5) 0.6750(2) 0.04946(15) 0.0156(5) Uani 1 1 d .
H5A H 1.1430 0.7563 0.0382 0.023 Uiso 1 1 calc R
O4 O 0.7963(4) 0.9966(2) 0.12111(14) 0.0140(5) Uani 1 1 d .
H4 H 0.6373 0.9772 0.1009 0.021 Uiso 1 1 calc R
O6 O 0.7292(4) 0.4667(2) -0.02881(13) 0.0127(5) Uani 1 1 d .
H6A H 0.8913 0.4791 -0.0380 0.019 Uiso 1 1 calc R
O2 O 0.8900(5) 0.4203(2) 0.29624(15) 0.0179(5) Uani 1 1 d .
O3 O 0.8889(5) 0.6432(2) 0.22997(13) 0.0137(5) Uani 1 1 d .
O7 O 0.6442(6) 0.2991(2) 0.12573(16) 0.0210(5) Uani 1 1 d .
H7 H 0.7425 0.2302 0.1431 0.031 Uiso 1 1 calc R
O1 O 0.6579(6) 0.4934(3) 0.65504(15) 0.0284(6) Uani 1 1 d .
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
O5 C11 C10 107.7(2)
O5 C11 C12 112.4(2)
C10 C11 C12 107.9(2)
O2 C8 O3 106.9(2)
O2 C8 C9 108.5(2)
O3 C8 C9 110.2(2)
C5 C4 C3 119.6(3)
C5 C4 O2 125.6(3)
C3 C4 O2 114.8(3)
O4 C13 C12 111.6(2)
O6 C10 C11 110.5(2)
O6 C10 C9 109.4(2)
C11 C10 C9 112.2(2)
O3 C12 C13 104.4(2)
O3 C12 C11 110.8(2)
C13 C12 C11 114.6(2)
O7 C9 C10 106.0(2)
O7 C9 C8 109.7(2)
C10 C9 C8 107.8(2)
C1 C6 C5 119.6(3)
C4 C3 C2 120.7(3)
C4 C5 C6 120.4(3)
O1 C1 C2 116.2(3)
O1 C1 C6 123.8(3)
C2 C1 C6 120.1(3)
C1 C2 C3 119.6(3)
C4 O2 C8 116.6(2)
C8 O3 C12 111.5(2)
C1 O1 C7 118.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C11 O5 1.433(4)
C11 C10 1.530(4)
C11 C12 1.537(4)
C8 O2 1.403(3)
C8 O3 1.426(4)
C8 C9 1.535(4)
C4 C5 1.381(5)
C4 C3 1.388(4)
C4 O2 1.403(4)
C13 O4 1.441(3)
C13 C12 1.521(4)
C10 O6 1.439(3)
C10 C9 1.533(4)
C12 O3 1.431(3)
C9 O7 1.427(4)
C6 C1 1.395(4)
C6 C5 1.399(4)
C3 C2 1.392(4)
C1 O1 1.386(3)
C1 C2 1.388(5)
C7 O1 1.408(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 92285653
