Strategic engineering of alkyl spacer length for a pH-tolerant lysosome marker and dual organelle localization.
Biswas, Suprakash; Dutta, Tanoy; Silswal, Akshay; Bhowal, Rohit; Chopra, Deepak; Koner, Apurba L.; Chemical science 12 (2021) 9630–9644; doi:10.1039/d1sc00542a

data_1563414
_publ_section_title
;
 Strategic engineering of alkyl spacer length for a pH-tolerant lysosome
 marker and dual organelle localization.
;
_journal_issue                   28
_journal_name_full               'Chemical science'
_journal_page_first              9630
_journal_page_last               9644
_journal_paper_doi               10.1039/d1sc00542a
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C30 H43 N3 O3, C3 H7 N O'
_chemical_formula_sum            'C33 H50 N4 O4'
_chemical_formula_weight         566.77
_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   difmap
_audit_creation_date             2020-08-29
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-01-03 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                87.245(3)
_cell_angle_beta                 87.143(3)
_cell_angle_gamma                86.580(3)
_cell_formula_units_Z            2
_cell_length_a                   4.9200(4)
_cell_length_b                   16.6625(17)
_cell_length_c                   18.9799(17)
_cell_measurement_reflns_used    9655
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.45
_cell_volume                     1549.7(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_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  0.1391
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47475
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         2.427
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1759 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.8972.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1653
_refine_ls_R_factor_gt           0.0679
_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^)+(0.0487P)^2^+0.4101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4527
_reflns_number_total             8557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00542a2.cif
_cod_data_source_block           NIMC10
_cod_depositor_comments
'Adding full bibliography for 1563412--1563416.cif.'
_cod_database_code               1563414
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
;
_shelx_res_checksum              25409
_shelx_hkl_checksum              23851
_olex2_submission_special_instructions 'No special instructions were received'