Dual-Responsive Benzylidene Indanone Crystals: Mechanical Flexibility Coupled with Reversible Acidochromism
Ahamed , Riyaaz; Bhowmik, Aritra; Mishra, Manish Kumar; Ghosh, Soumyajit; CrystEngComm  (2026) –; doi:10.1039/D5CE00958H

data_7251412
_publ_section_title
;
 Dual-Responsive Benzylidene Indanone Crystals: Mechanical Flexibility
 Coupled with Reversible Acidochromism
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00958H
_journal_year                    2026
_chemical_formula_moiety         'C19 H17 O4'
_chemical_formula_sum            'C19 H17 O4'
_chemical_formula_weight         309.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-09-18
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-01 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.576(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8459(8)
_cell_length_b                   35.354(6)
_cell_length_c                   9.1074(15)
_cell_measurement_reflns_used    2412
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.53
_cell_volume                     1546.7(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1492
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33608
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.732
_diffrn_reflns_theta_max         24.732
_diffrn_reflns_theta_min         2.304
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1588 before and 0.1009 after correction.
The Ratio of minimum to maximum transmission is 0.6580.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       Needle
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2655
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+0.7756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1350
_reflns_number_total             2655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00958h3.cif
_cod_data_source_block           ra10_a
_cod_database_code               7251412
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C16-C11 \\sim C16A-C11
 with sigma of 0.02
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C14-C16 \\sim C14-C16A
 with sigma of 0.04
 C14-C12 \\sim C14-C12A
 with sigma of 0.04
 C15-C11 \\sim C15A-C11
 with sigma of 0.04
 C11-C13 \\sim C11-C13A
 with sigma of 0.04
3. Others
 Fixed Sof: C15(0.5) H15(0.5) C16(0.5) H16(0.5) C12(0.5) H12(0.5) C13(0.5)
 H13(0.5) C12A(0.5) H12A(0.5) C13A(0.5) H13A(0.5) C15A(0.5) H15A(0.5) C16A(0.5)
 H16A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C15(H15), C16(H16), C10(H10), C12(H12), C13(H13),
 C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_shelx_res_checksum              42302
_olex2_submission_special_instructions 'No special instructions were received'