Conformational control of N-methyl-N,N'-diacylhydrazines by noncovalent carbon bonding in solution.
Deka, Jugal Kishore Rai; Sahariah, Biswajit; Baruah, Kalpita; Bar, Arun Kumar; Sarma, Bani Kanta; Chemical communications (Cambridge, England) 56 (2020) 4874–4877; doi:10.1039/d0cc00943a

data_7126307
_publ_section_title
;
 Conformational control of N-methyl-N,N'-diacylhydrazines by noncovalent
 carbon bonding in solution.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4874
_journal_page_last               4877
_journal_paper_doi               10.1039/d0cc00943a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C12 H17 N3 O2'
_chemical_formula_sum            'C12 H10 N3 O2'
_chemical_formula_weight         235.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
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_audit_creation_date             2019-10-08
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-28 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   7.5082(5)
_cell_length_c                   16.9603(6)
_cell_measurement_reflns_used    2094
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      3.16
_cell_volume                     1266.75(11)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297.05
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0392
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_number            8791
_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_full        25.025
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_diffrn_source                   X-ray
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_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       Block
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.087
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.3818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                884
_reflns_number_total             1199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00943a2.cif
_cod_data_source_block           NMe2Ph-NH_NMe-Me
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126305--7126311.cif.
;
_cod_database_code               7126307
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.978
_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. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H8C(0.5) H7C(0.5) H7B(0.5) H7A(0.5) N0AA(0.5)
 C1AA(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C2(H2A), C6(H6)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7C,H7B,H7A)
;
_shelx_res_checksum              71220
_olex2_submission_special_instructions 'No special instructions were received'