Bispidine as a promising scaffold for designing molecular machines.
Singh, Hanuman; Chenna, Akshay; Gangwar, Upanshu; Dutta, Souvik; Kurur, Narayanan D.; Goel, Gaurav; Haridas, V.; Organic & biomolecular chemistry 21 (2023) 9054–9060; doi:10.1039/d3ob01406a

data_7159706
_publ_section_title
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 Bispidine as a promising scaffold for designing molecular machines.
;
_journal_issue                   45
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9054
_journal_page_last               9060
_journal_paper_doi               10.1039/d3ob01406a
_journal_volume                  21
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         '0.063(C17 H30 N2 O2)'
_chemical_formula_sum            'C1.063 H1.875 N0.125 O0.125'
_chemical_formula_weight         18.403
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_Int_Tables_number      43
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-07-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-04-26 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            128
_cell_length_a                   17.3542(7)
_cell_length_b                   22.6322(8)
_cell_length_c                   8.8875(4)
_cell_measurement_reflns_used    6791
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      24.294
_cell_measurement_theta_min      2.958
_cell_volume                     3490.7(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      299.0
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18866
_diffrn_reflns_point_group_measured_fraction_full 0.9974
_diffrn_reflns_point_group_measured_fraction_max 0.9974
_diffrn_reflns_theta_full        25.0569
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.73
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296.539
_refine_diff_density_max         0.0868
_refine_diff_density_min         -0.0930
_refine_diff_density_rms         0.0236
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_d_res_high            0.8391
_refine_ls_d_res_low             7.4675
_refine_ls_goodness_of_fit_ref   1.0518
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1548
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0518
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+1.3191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.996
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              26
_reflns_limit_k_min              -26
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_gt                1359
_reflns_number_total             1548
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ob01406a2.cif
_cod_data_source_block           D2
_cod_database_code               7159706
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1a(0.5) H1b(0.5)
3.a Ternary CH refined with riding coordinates:
 C2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C7(H7a,H7b)
3.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c)
;
_olex2_submission_special_instructions 'No special instructions were received'