Polymorphism, phase transition, and physicochemical property investigation of Ensifentrine
Kar, Ananya; Giri, Lopamudra; Kenguva, Gowtham; Rout, Smruti Rekha; Dandela, Rambabu; CrystEngComm 26 (2024) 3783–3790; doi:10.1039/D4CE00410H

data_7248884
_publ_section_title
;
 Polymorphism, phase transition, and physicochemical property
 investigation of Ensifentrine
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3783
_journal_page_last               3790
_journal_paper_doi               10.1039/D4CE00410H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '2(C26 H32 N5 O4), C O, 2(Cl), 4(O)'
_chemical_formula_sum            'C53 H64 Cl2 N10 O13'
_chemical_formula_weight         1120.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-24 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                93.64(1)
_cell_angle_beta                 105.06(2)
_cell_angle_gamma                91.16(1)
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_cell_length_b                   13.385(7)
_cell_length_c                   17.690(2)
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_cell_measurement_temperature    273(2)
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_cell_measurement_theta_min      0.955
_cell_volume                     2821(2)
_computing_cell_refinement       'Bruker SHELXL'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_number            54109
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_min         2.245
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       needle
_exptl_crystal_F_000             1180.0
_exptl_crystal_size_max          0.25
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_refine_diff_density_max         0.486
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5756
_reflns_number_total             13090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00410h2.cif
_cod_data_source_block           datam_a
_cod_depositor_comments          'Adding full bibliography for 7248884.cif.'
_cod_database_code               7248884
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.955
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_shelx_res_checksum              12645
_shelx_hkl_checksum              87437