#------------------------------------------------------------------------------
#$Date: 2023-07-05 11:24:37 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569288.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_1569288
loop_
_publ_author_name
'Xu, Xuexia'
'Yang, Qin'
'Wang, Lanteng'
'Zheng, Jie'
'Gu, Yang'
'Xing, Xiwen'
'Zhou, Jiahai'
_publ_section_title
;
 Enzymatic hydrolysis of l-azetidine-2-carboxylate ring opening
;
_journal_issue                   13
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              3953
_journal_page_last               3962
_journal_paper_doi               10.1039/D3CY00366C
_journal_volume                  13
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C4 H11 N O4'
_chemical_formula_sum            'C4 H11 N O4'
_chemical_formula_weight         137.14
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-12-09 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.338(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8966(5)
_cell_length_b                   14.2652(11)
_cell_length_c                   7.4117(6)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      78.99
_cell_measurement_theta_min      6.20
_cell_volume                     616.85(9)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9343
_diffrn_reflns_theta_full        67.90
_diffrn_reflns_theta_max         67.90
_diffrn_reflns_theta_min         6.03
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.4550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2175
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0337
_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)+(0.0522P)²+0.0844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                2162
_reflns_number_total             2175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3cy00366c2.cif
_cod_data_source_block           221126d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569288.cif.
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1569288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
O1 O 0.43822(18) 0.50823(8) 0.00138(15) 0.0153(3) Uani 1 1 d . . .
O1' O 0.71420(18) 0.35300(8) 0.03668(15) 0.0131(2) Uani 1 1 d . . .
H1'B H 0.8437 0.3745 -0.0086 0.020 Uiso 1 1 d R . .
H1'A H 0.5982 0.3988 0.0294 0.020 Uiso 1 1 d R . .
O2 O 0.14392(19) 0.40917(8) -0.04114(15) 0.0151(3) Uani 1 1 d . . .
O2' O 0.81690(18) 0.65864(8) 0.43124(14) 0.0130(3) Uani 1 1 d . . .
H2'A H 0.7032 0.6345 0.4708 0.019 Uiso 1 1 d R . .
H2'B H 0.9244 0.6181 0.4367 0.019 Uiso 1 1 d R . .
O3 O 0.19799(18) 0.64497(8) -0.19720(14) 0.0121(2) Uani 1 1 d . . .
H3A H 0.2743 0.6265 -0.2776 0.018 Uiso 1 1 calc R . .
O4 O 0.10507(19) 0.49860(8) 0.44213(15) 0.0143(3) Uani 1 1 d . . .
O5 O 0.41696(19) 0.58617(8) 0.52018(16) 0.0139(3) Uani 1 1 d . . .
O6 O 0.35312(18) 0.35743(8) 0.31471(14) 0.0120(2) Uani 1 1 d . . .
H6A H 0.3093 0.3736 0.2063 0.018 Uiso 1 1 calc R . .
N1 N -0.4015(2) 0.69296(10) 0.06155(18) 0.0129(3) Uani 1 1 d . . .
H1A H -0.496(4) 0.7405(18) 0.026(3) 0.024(6) Uiso 1 1 d . . .
H1B H -0.334(4) 0.6956(16) 0.174(3) 0.022(5) Uiso 1 1 d . . .
H1C H -0.496(5) 0.632(2) 0.052(4) 0.042(7) Uiso 1 1 d . . .
N2 N 0.9015(2) 0.32035(11) 0.42156(18) 0.0114(3) Uani 1 1 d . . .
H2A H 0.996(4) 0.3699(17) 0.435(3) 0.017(5) Uiso 1 1 d . . .
H2B H 1.014(4) 0.2759(16) 0.438(3) 0.017(5) Uiso 1 1 d . . .
H2C H 0.820(4) 0.3210(19) 0.318(4) 0.031(6) Uiso 1 1 d . . .
C1 C 0.2325(3) 0.48852(12) -0.0548(2) 0.0116(3) Uani 1 1 d . . .
C2 C 0.0761(3) 0.56846(11) -0.1362(2) 0.0111(3) Uani 1 1 d . . .
H2D H -0.0343 0.5437 -0.2406 0.013 Uiso 1 1 calc R . .
C3 C -0.0568(3) 0.60429(11) 0.0111(2) 0.0118(3) Uani 1 1 d . . .
H3B H 0.0522 0.6284 0.1149 0.014 Uiso 1 1 calc R . .
H3C H -0.1431 0.5518 0.0561 0.014 Uiso 1 1 calc R . .
C4 C -0.2230(3) 0.68189(11) -0.0605(2) 0.0137(3) Uani 1 1 d . . .
H4A H -0.1384 0.7416 -0.0658 0.016 Uiso 1 1 calc R . .
H4B H -0.2969 0.6663 -0.1854 0.016 Uiso 1 1 calc R . .
C5 C 0.3168(3) 0.51208(11) 0.4586(2) 0.0111(3) Uani 1 1 d . . .
C6 C 0.4730(3) 0.43242(11) 0.4102(2) 0.0105(3) Uani 1 1 d . . .
H6B H 0.5858 0.4584 0.3348 0.013 Uiso 1 1 calc R . .
C7 C 0.6030(3) 0.39286(12) 0.5874(2) 0.0123(3) Uani 1 1 d . . .
H7A H 0.7042 0.4424 0.6480 0.015 Uiso 1 1 calc R . .
H7B H 0.4910 0.3764 0.6696 0.015 Uiso 1 1 calc R . .
C8 C 0.7471(3) 0.30729(12) 0.5624(2) 0.0135(3) Uani 1 1 d . . .
H8A H 0.8412 0.2918 0.6803 0.016 Uiso 1 1 calc R . .
H8B H 0.6441 0.2535 0.5270 0.016 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
H1'B O1' H1'A 112.3 . . ?
H2'A O2' H2'B 109.2 . . ?
C2 O3 H3A 109.5 . . ?
C6 O6 H6A 109.5 . . ?
C4 N1 H1A 111.6(16) . . ?
C4 N1 H1B 108.6(15) . . ?
H1A N1 H1B 115(2) . . ?
C4 N1 H1C 106.8(16) . . ?
H1A N1 H1C 108(2) . . ?
H1B N1 H1C 106(2) . . ?
C8 N2 H2A 116.9(14) . . ?
C8 N2 H2B 109.1(14) . . ?
H2A N2 H2B 96.0(18) . . ?
C8 N2 H2C 107.9(17) . . ?
H2A N2 H2C 111(2) . . ?
H2B N2 H2C 116(2) . . ?
O1 C1 O2 124.58(15) . . ?
O1 C1 C2 117.44(14) . . ?
O2 C1 C2 117.89(13) . . ?
O3 C2 C3 107.93(13) . . ?
O3 C2 C1 113.22(12) . . ?
C3 C2 C1 108.07(12) . . ?
O3 C2 H2D 109.2 . . ?
C3 C2 H2D 109.2 . . ?
C1 C2 H2D 109.2 . . ?
C2 C3 C4 111.51(12) . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3C 109.3 . . ?
C4 C3 H3C 109.3 . . ?
H3B C3 H3C 108.0 . . ?
N1 C4 C3 109.93(13) . . ?
N1 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O4 C5 O5 124.83(15) . . ?
O4 C5 C6 119.12(14) . . ?
O5 C5 C6 115.99(13) . . ?
O6 C6 C7 107.61(13) . . ?
O6 C6 C5 113.75(11) . . ?
C7 C6 C5 108.35(12) . . ?
O6 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C8 C7 C6 114.36(13) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N2 C8 C7 113.27(13) . . ?
N2 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
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
O1 C1 1.256(2) . ?
O1' H1'B 0.9292 . ?
O1' H1'A 0.9415 . ?
O2 C1 1.257(2) . ?
O2' H2'A 0.8433 . ?
O2' H2'B 0.8551 . ?
O3 C2 1.4165(19) . ?
O3 H3A 0.8400 . ?
O4 C5 1.252(2) . ?
O5 C5 1.263(2) . ?
O6 C6 1.4142(19) . ?
O6 H6A 0.8400 . ?
N1 C4 1.493(2) . ?
N1 H1A 0.89(3) . ?
N1 H1B 0.87(2) . ?
N1 H1C 1.02(3) . ?
N2 C8 1.493(2) . ?
N2 H2A 0.90(2) . ?
N2 H2B 0.91(3) . ?
N2 H2C 0.84(3) . ?
C1 C2 1.534(2) . ?
C2 C3 1.522(2) . ?
C2 H2D 1.0000 . ?
C3 C4 1.522(2) . ?
C3 H3B 0.9900 . ?
C3 H3C 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.538(2) . ?
C6 C7 1.530(2) . ?
C6 H6B 1.0000 . ?
C7 C8 1.514(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1' H1'B O2 0.93 1.89 2.7963(16) 165.4 1_655
O1' H1'A O1 0.94 1.82 2.7380(16) 164.0 .
O2' H2'A O5 0.84 1.91 2.7415(15) 170.0 .
O2' H2'B O4 0.86 2.01 2.8400(16) 164.5 1_655
O3 H3A O5 0.84 1.91 2.7464(16) 173.5 1_554
O6 H6A O2 0.84 2.01 2.8423(16) 169.1 .
N1 H1A O1' 0.89(3) 2.07(3) 2.9584(19) 176(2) 2
N1 H1B O2' 0.87(2) 2.05(2) 2.8953(17) 163(2) 1_455
N1 H1C O1 1.02(3) 1.84(3) 2.8131(18) 157(3) 1_455
N1 H1C O3 1.02(3) 2.39(3) 2.8999(17) 109(2) 1_455
N2 H2A O4 0.90(2) 1.94(2) 2.8065(19) 160.8(19) 1_655
N2 H2A O6 0.90(2) 2.41(2) 2.9341(16) 117.6(16) 1_655
N2 H2B O2' 0.91(3) 2.11(2) 2.9568(19) 154(2) 2_746
N2 H2C O1' 0.84(3) 2.14(3) 2.9430(18) 159(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O3 21.54(19) . . . . ?
O2 C1 C2 O3 -161.74(13) . . . . ?
O1 C1 C2 C3 -97.96(16) . . . . ?
O2 C1 C2 C3 78.76(17) . . . . ?
O3 C2 C3 C4 59.17(15) . . . . ?
C1 C2 C3 C4 -178.05(13) . . . . ?
C2 C3 C4 N1 161.05(13) . . . . ?
O4 C5 C6 O6 12.60(19) . . . . ?
O5 C5 C6 O6 -170.20(13) . . . . ?
O4 C5 C6 C7 -107.01(16) . . . . ?
O5 C5 C6 C7 70.18(17) . . . . ?
O6 C6 C7 C8 50.92(17) . . . . ?
C5 C6 C7 C8 174.32(13) . . . . ?
C6 C7 C8 N2 50.82(18) . . . . ?
