#------------------------------------------------------------------------------
#$Date: 2026-03-04 23:00:13 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304782 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7064311
loop_
_publ_author_name
'Avala, Priyanka'
'Kumar, Malavika S.'
'Das, Avijit Kumar'
'Sardar, Ankan'
'Maity, Tilak Raj'
'Samanta, Aveek'
'Dolai, Malay'
_publ_section_title
;
 Mechanistic elucidation of irreversible chemodosimetric sensing of
 hydrazine through structural, computational, and bioimaging analyses
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              433
_journal_page_last               440
_journal_paper_doi               10.1039/D5NJ04044B
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C17 H26 N2 O3'
_chemical_formula_sum            'C17 H26 N2 O3'
_chemical_formula_weight         306.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-07-14 deposited with the CCDC.	2025-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.350(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2981(12)
_cell_length_b                   9.4511(8)
_cell_length_c                   12.1139(11)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.98
_cell_volume                     1743.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24880
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2538
_refine_ls_wR_factor_ref         0.2803
_reflns_number_gt                2598
_reflns_number_total             4366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5nj04044b2.cif
_cod_data_source_block           mkl21
_cod_depositor_comments
;
The following automatic conversions were performed:

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

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7064311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.42753(15) 0.4628(2) -0.11462(19) 0.0464(5) Uani 1 1 d . . .
O2 O 0.40093(14) 0.2719(2) 0.02638(18) 0.0551(6) Uani 1 1 d . . .
H2 H 0.4299 0.3139 -0.0169 0.083 Uiso 1 1 calc R . .
N2 N 0.47691(15) 0.5178(2) -0.1933(2) 0.0494(6) Uani 1 1 d . . .
H5 H 0.4741 0.6065 -0.2089 0.059 Uiso 1 1 calc R . .
C3 C 0.37346(17) 0.5446(3) -0.0726(2) 0.0457(6) Uani 1 1 d . . .
C8 C 0.19044(16) 0.4992(2) 0.1116(2) 0.0412(6) Uani 1 1 d . . .
H4 H 0.1416 0.5480 0.1318 0.049 Uiso 1 1 calc R . .
O3 O 0.53649(15) 0.3048(2) -0.2262(2) 0.0669(7) Uani 1 1 d . . .
C2 C 0.53004(18) 0.4318(3) -0.2461(2) 0.0499(7) Uani 1 1 d . . .
C4 C 0.31671(16) 0.4915(2) 0.0084(2) 0.0392(5) Uani 1 1 d . . .
C9 C 0.24227(16) 0.5661(2) 0.0404(2) 0.0401(6) Uani 1 1 d . . .
C7 C 0.20562(17) 0.3632(3) 0.1559(2) 0.0417(6) Uani 1 1 d . . .
C10 C 0.14306(19) 0.2934(3) 0.2313(3) 0.0537(7) Uani 1 1 d . . .
C11 C 0.1086(3) 0.1549(4) 0.1783(4) 0.0884(13) Uani 1 1 d . . .
H7A H 0.0768 0.1745 0.1079 0.133 Uiso 1 1 calc R . .
H7B H 0.0703 0.1097 0.2260 0.133 Uiso 1 1 calc R . .
H7C H 0.1571 0.0934 0.1678 0.133 Uiso 1 1 calc R . .
C1 C 0.5803(2) 0.5039(4) -0.3294(3) 0.0717(10) Uani 1 1 d . . .
H8A H 0.6417 0.4841 -0.3136 0.108 Uiso 1 1 calc R . .
H8B H 0.5708 0.6041 -0.3261 0.108 Uiso 1 1 calc R . .
H8C H 0.5607 0.4699 -0.4022 0.108 Uiso 1 1 calc R . .
C5 C 0.33302(17) 0.3557(3) 0.0523(2) 0.0426(6) Uani 1 1 d . . .
C6 C 0.28001(17) 0.2942(3) 0.1261(2) 0.0439(6) Uani 1 1 d . . .
C14 C 0.21718(19) 0.7164(3) -0.0024(2) 0.0468(6) Uani 1 1 d . . .
C16 C 0.2009(2) 0.7195(4) -0.1302(3) 0.0668(9) Uani 1 1 d . . .
H12A H 0.1544 0.6550 -0.1539 0.100 Uiso 1 1 calc R . .
H12B H 0.2536 0.6918 -0.1619 0.100 Uiso 1 1 calc R . .
H12C H 0.1848 0.8135 -0.1542 0.100 Uiso 1 1 calc R . .
C17 C 0.2890(2) 0.8224(3) 0.0404(3) 0.0627(8) Uani 1 1 d . . .
H13A H 0.3443 0.7937 0.0160 0.094 Uiso 1 1 calc R . .
H13B H 0.2935 0.8246 0.1200 0.094 Uiso 1 1 calc R . .
H13C H 0.2741 0.9150 0.0120 0.094 Uiso 1 1 calc R . .
C15 C 0.1317(2) 0.7691(3) 0.0408(3) 0.0660(9) Uani 1 1 d . . .
H14A H 0.1182 0.8620 0.0120 0.099 Uiso 1 1 calc R . .
H14B H 0.1388 0.7727 0.1203 0.099 Uiso 1 1 calc R . .
H14C H 0.0847 0.7057 0.0171 0.099 Uiso 1 1 calc R . .
C12 C 0.0647(2) 0.3882(4) 0.2491(3) 0.0750(10) Uani 1 1 d . . .
H15A H 0.0334 0.4100 0.1787 0.113 Uiso 1 1 calc R . .
H15B H 0.0851 0.4743 0.2848 0.113 Uiso 1 1 calc R . .
H15C H 0.0262 0.3399 0.2948 0.113 Uiso 1 1 calc R . .
C13 C 0.1926(3) 0.2649(4) 0.3452(3) 0.0819(12) Uani 1 1 d . . .
H16A H 0.1535 0.2216 0.3928 0.123 Uiso 1 1 calc R . .
H16B H 0.2140 0.3526 0.3772 0.123 Uiso 1 1 calc R . .
H16C H 0.2411 0.2027 0.3367 0.123 Uiso 1 1 calc R . .
O1 O 0.30195(17) 0.1610(2) 0.1658(2) 0.0656(7) Uani 1 1 d . . .
H2 H 0.373(2) 0.648(3) -0.093(3) 0.063(9) Uiso 1 1 d . . .
H6 H 0.350(3) 0.149(4) 0.135(3) 0.095(15) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 N2 117.9(2) . . ?
C5 O2 H2 109.5 . . ?
C2 N2 N1 119.7(2) . . ?
C2 N2 H5 120.2 . . ?
N1 N2 H5 120.2 . . ?
N1 C3 C4 120.7(2) . . ?
N1 C3 H2 118.4(18) . . ?
C4 C3 H2 120.8(18) . . ?
C9 C8 C7 125.1(2) . . ?
C9 C8 H4 117.5 . . ?
C7 C8 H4 117.5 . . ?
O3 C2 N2 122.4(3) . . ?
O3 C2 C1 123.0(3) . . ?
N2 C2 C1 114.6(3) . . ?
C5 C4 C9 118.0(2) . . ?
C5 C4 C3 118.3(2) . . ?
C9 C4 C3 123.6(2) . . ?
C8 C9 C4 117.7(2) . . ?
C8 C9 C14 119.4(2) . . ?
C4 C9 C14 122.9(2) . . ?
C6 C7 C8 116.2(2) . . ?
C6 C7 C10 121.7(2) . . ?
C8 C7 C10 122.1(2) . . ?
C7 C10 C11 109.2(3) . . ?
C7 C10 C12 111.9(2) . . ?
C11 C10 C12 108.5(3) . . ?
C7 C10 C13 109.2(2) . . ?
C11 C10 C13 110.4(3) . . ?
C12 C10 C13 107.7(3) . . ?
C10 C11 H7A 109.5 . . ?
C10 C11 H7B 109.5 . . ?
H7A C11 H7B 109.5 . . ?
C10 C11 H7C 109.5 . . ?
H7A C11 H7C 109.5 . . ?
H7B C11 H7C 109.5 . . ?
C2 C1 H8A 109.5 . . ?
C2 C1 H8B 109.5 . . ?
H8A C1 H8B 109.5 . . ?
C2 C1 H8C 109.5 . . ?
H8A C1 H8C 109.5 . . ?
H8B C1 H8C 109.5 . . ?
O2 C5 C6 114.0(2) . . ?
O2 C5 C4 123.8(2) . . ?
C6 C5 C4 122.2(2) . . ?
O1 C6 C7 121.2(2) . . ?
O1 C6 C5 118.0(2) . . ?
C7 C6 C5 120.8(2) . . ?
C15 C14 C16 105.8(3) . . ?
C15 C14 C17 106.1(2) . . ?
C16 C14 C17 111.6(3) . . ?
C15 C14 C9 112.1(2) . . ?
C16 C14 C9 111.4(2) . . ?
C17 C14 C9 109.7(2) . . ?
C14 C16 H12A 109.5 . . ?
C14 C16 H12B 109.5 . . ?
H12A C16 H12B 109.5 . . ?
C14 C16 H12C 109.5 . . ?
H12A C16 H12C 109.5 . . ?
H12B C16 H12C 109.5 . . ?
C14 C17 H13A 109.5 . . ?
C14 C17 H13B 109.5 . . ?
H13A C17 H13B 109.5 . . ?
C14 C17 H13C 109.5 . . ?
H13A C17 H13C 109.5 . . ?
H13B C17 H13C 109.5 . . ?
C14 C15 H14A 109.5 . . ?
C14 C15 H14B 109.5 . . ?
H14A C15 H14B 109.5 . . ?
C14 C15 H14C 109.5 . . ?
H14A C15 H14C 109.5 . . ?
H14B C15 H14C 109.5 . . ?
C10 C12 H15A 109.5 . . ?
C10 C12 H15B 109.5 . . ?
H15A C12 H15B 109.5 . . ?
C10 C12 H15C 109.5 . . ?
H15A C12 H15C 109.5 . . ?
H15B C12 H15C 109.5 . . ?
C10 C13 H16A 109.5 . . ?
C10 C13 H16B 109.5 . . ?
H16A C13 H16B 109.5 . . ?
C10 C13 H16C 109.5 . . ?
H16A C13 H16C 109.5 . . ?
H16B C13 H16C 109.5 . . ?
C6 O1 H6 99(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C3 1.273(3) . ?
N1 N2 1.372(3) . ?
O2 C5 1.366(3) . ?
O2 H2 0.8200 . ?
N2 C2 1.352(3) . ?
N2 H5 0.8600 . ?
C3 C4 1.459(3) . ?
C3 H2 1.01(3) . ?
C8 C9 1.378(3) . ?
C8 C7 1.404(3) . ?
C8 H4 0.9300 . ?
O3 C2 1.226(3) . ?
C2 C1 1.489(4) . ?
C4 C5 1.402(3) . ?
C4 C9 1.424(3) . ?
C9 C14 1.548(3) . ?
C7 C6 1.388(4) . ?
C7 C10 1.533(4) . ?
C10 C11 1.530(5) . ?
C10 C12 1.528(4) . ?
C10 C13 1.534(5) . ?
C11 H7A 0.9600 . ?
C11 H7B 0.9600 . ?
C11 H7C 0.9600 . ?
C1 H8A 0.9600 . ?
C1 H8B 0.9600 . ?
C1 H8C 0.9600 . ?
C5 C6 1.390(4) . ?
C6 O1 1.378(3) . ?
C14 C15 1.536(4) . ?
C14 C16 1.545(4) . ?
C14 C17 1.541(4) . ?
C16 H12A 0.9600 . ?
C16 H12B 0.9600 . ?
C16 H12C 0.9600 . ?
C17 H13A 0.9600 . ?
C17 H13B 0.9600 . ?
C17 H13C 0.9600 . ?
C15 H14A 0.9600 . ?
C15 H14B 0.9600 . ?
C15 H14C 0.9600 . ?
C12 H15A 0.9600 . ?
C12 H15B 0.9600 . ?
C12 H15C 0.9600 . ?
C13 H16A 0.9600 . ?
C13 H16B 0.9600 . ?
C13 H16C 0.9600 . ?
O1 H6 0.87(4) . ?
