#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000799.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000799 loop_ _publ_author_name 'Vinkovi\'c, M.' 'Dumi\'c, M.' 'Kamenar, B.' _publ_contact_author ; Mladen Vinkovi\'c Research Institute PLIVA-Pharmaceutical, Chemical, Food and Cosmetic Industry Prilaz baruna Filipovi\'ca 89 41000 Zagreb Croatia ; _publ_section_title ; (+-)-cis-6-Acetylamino-5-hydroxy-1,3-dioxepane ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1352 _journal_page_last 1354 _journal_paper_doi 10.1107/S0108270192003755 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C7 H13 N O4' _chemical_formula_sum 'C7 H13 N O4' _chemical_formula_weight 175.18 _chemical_name_systematic ; (+-)-cis-6-Acetylamino-5-hydroxy-1,3-dioxepane ; _space_group_IT_number 7 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _atom_type_scat_source IntTabIV _audit_creation_method 'spawned by the texteditor EDIT' _cell_angle_alpha 90 _cell_angle_beta 110.23(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.7670(10) _cell_length_b 7.117(2) _cell_length_c 7.260(2) _cell_measurement_reflns_used 18 _cell_measurement_temperature 293 _cell_measurement_theta_max 12 _cell_measurement_theta_min 9 _cell_volume 425.04(18) _computing_cell_refinement 'Philips PW1100/10 software 1974' _computing_data_collection 'Philips PW1100/10 software 1974' _computing_data_reduction 'STRUFA (ZOAK7: Vickovic)' _computing_publication_material 'PLUTON (Spek, 1982)' _computing_structure_refinement 'SHELX76 (Sheldrick, 1976)' _computing_structure_solution 'MULTAN80 (Main et al., 1980)' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Philips PW1100 diffractometer' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7101 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1015 _diffrn_reflns_theta_max 29.97 _diffrn_reflns_theta_min 2.48 _diffrn_standards_decay_% 3.4 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.105 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.37 _exptl_crystal_density_meas 1.38 _exptl_crystal_description Irregular_pyramid _exptl_crystal_F_000 188 _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.26 _refine_diff_density_max 0.158 _refine_diff_density_min -0.120 _refine_ls_goodness_of_fit_all 0.7691 _refine_ls_goodness_of_fit_obs 0.7693 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 159 _refine_ls_number_reflns 904 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.036 _refine_ls_R_factor_obs 0.032 _refine_ls_shift/esd_max 0.003 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 0.7348/[\s^2^(F) + 0.000867F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.045 _refine_ls_wR_factor_obs 0.041 _reflns_number_observed 904 _reflns_number_total 1014 _reflns_observed_criterion refl_observed_if_F_>_3.0_\s(F) _cod_data_source_file ab1006.cif _cod_data_source_block DUM2 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '0.7348/[\s^2^(F) + 0.000867F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 0.7348/[\s^2^(F) + 0.000867F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 425.0(2) _cod_original_sg_symbol_H-M 'P n' _cod_database_code 2000799 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2+x,-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C(1) 0.0450(10) 0.0320(10) 0.047(2) -0.0030(10) 0.0080(10) 0.0010(10) C(5) 0.049(2) 0.0380(10) 0.0370(10) 0.0030(10) 0.0140(10) 0.0040(10) C(4) 0.0310(10) 0.0350(10) 0.0330(10) -0.0030(10) 0.0020(10) 0.0010(10) C(3) 0.0400(10) 0.0300(10) 0.0410(10) 0.0000(10) 0.0140(10) -0.0040(10) C(2) 0.065(2) 0.043(2) 0.051(2) 0.0000(10) 0.035(2) -0.003(2) C(6) 0.0340(10) 0.0330(10) 0.0300(10) -0.0010(10) 0.0096(9) -0.0060(10) C(7) 0.057(2) 0.046(2) 0.0350(10) -0.0030(10) 0.0140(10) 0.0080(10) O(1) 0.0490(10) 0.0340(10) 0.0400(10) 0.0023(8) 0.0044(9) 0.007(8) O(2) 0.0540(10) 0.0360(10) 0.0370(10) -0.0045(8) 0.0086(9) 0.0000(9) O(3) 0.0500(10) 0.0370(10) 0.0370(10) 0.0027(9) 0.0029(8) 0.0010(10) O(4) 0.0385(9) 0.0520(10) 0.0336(9) 0.0027(9) 0.0020(8) 0.0005(9) N(1) 0.0340(10) 0.0370(10) 0.0300(10) -0.0040(10) -0.0011(8) 0.0081(9) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom C(1) 0.5055(5) -0.1874(4) 0.5434(5) 0.0430(9) Uani ? ? C(2) 0.5637(5) 0.1010(5) 0.4162(6) 0.0490(10) Uani ? ? C(3) 0.5120(4) 0.2659(4) 0.5111(5) 0.0369(9) Uani ? ? C(4) 0.5334(4) 0.2296(4) 0.7263(5) 0.0354(8) Uani ? ? C(5) 0.4639(5) 0.0429(4) 0.7628(5) 0.0410(10) Uani ? ? C(6) 0.5400(4) 0.4475(4) 0.9887(5) 0.0328(8) Uani ? ? C(7) 0.4580(5) 0.6074(5) 1.0513(5) 0.0460(10) Uani ? ? O(1) 0.5605(3) -0.1081(3) 0.7333(4) 0.0441(7) Uani ? ? O(2) 0.4524(4) -0.0522(3) 0.3946(4) 0.0442(7) Uani ? ? O(3) 0.3491(3) 0.3201(3) 0.4036(4) 0.0448(7) Uani ? ? O(4) 0.6662 0.3782(3) 1.1011 0.0442(6) Uani ? ? N(1) 0.4670(4) 0.3834(3) 0.8054(4) 0.0366(7) Uani ? ? H(1C1) 0.410(4) -0.266(4) 0.531(4) 0.031(7) Uiso ? ? H(2C1) 0.600(4) -0.256(5) 0.532(6) 0.047(9) Uiso ? ? H(1C5) 0.352(4) 0.025(4) 0.689(5) 0.030(7) Uiso ? ? H(2C5) 0.473(4) 0.040(5) 0.899(7) 0.048(9) Uiso ? ? H(1C4) 0.643(4) 0.223(4) 0.797(5) 0.040(8) Uiso ? ? H(1C3) 0.580(4) 0.369(5) 0.512(6) 0.047(9) Uiso ? ? H(1C2) 0.549(4) 0.143(6) 0.289(6) 0.050(10) Uiso ? ? H(2C2) 0.681(5) 0.065(5) 0.500(6) 0.060(10) Uiso ? ? H(1C7) 0.376(6) 0.665(7) 0.954(8) 0.070(10) Uiso ? ? H(2C7) 0.421(5) 0.565(6) 1.154(8) 0.070(10) Uiso ? ? H(3C7) 0.535(5) 0.705(6) 1.108(6) 0.060(10) Uiso ? ? H(1O3) 0.289(5) 0.229(6) 0.378(6) 0.060(10) Uiso ? ? H(1N1) 0.381(4) 0.434(4) 0.735(4) 0.027(7) Uiso ? ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C . . H . . N . . O . . loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -3 -2 3 -4 1 2 -1 -3 -2 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O(1) C(1) O(2) . . . 112.9(3) yes H(2C1) C(1) O(2) . . . 110(2) ? H(2C1) C(1) O(1) . . . 105(2) ? H(1C1) C(1) O(2) . . . 106(2) ? H(1C1) C(1) O(1) . . . 108(2) ? H(1C1) C(1) H(2C1) . . . 115(3) ? C(4) C(5) O(1) . . . 109.7(3) yes H(2C5) C(5) O(1) . . . 107(2) ? H(2C5) C(5) C(4) . . . 108(2) ? H(1C5) C(5) O(1) . . . 111(2) ? H(1C5) C(5) C(4) . . . 115(2) ? H(1C5) C(5) H(2C5) . . . 106(3) ? C(5) C(4) N(1) . . . 110.5(3) yes C(5) C(4) C(3) . . . 114.2(3) yes C(5) C(4) H(1C4) . . . 105(2) ? C(3) C(4) N(1) . . . 110.7(3) yes H(1C4) C(4) N(1) . . . 108(2) ? H(1C4) C(4) C(3) . . . 108(2) ? C(4) C(3) O(3) . . . 110.6(3) yes C(4) C(3) C(2) . . . 112.7(3) yes C(4) C(3) H(1C3) . . . 106(2) ? C(2) C(3) O(3) . . . 111.3(3) yes H(1C3) C(3) O(3) . . . 108(2) ? H(1C3) C(3) C(2) . . . 108(2) ? C(3) C(2) O(2) . . . 109.9(3) yes C(3) C(2) H(2C2) . . . 109(2) ? C(3) C(2) H(1C2) . . . 104(2) ? H(2C2) C(2) O(2) . . . 112(2) ? H(1C2) C(2) O(2) . . . 106(2) ? H(1C2) C(2) H(2C2) . . . 115(4) ? O(4) C(6) N(1) . . . 122.3(3) yes C(7) C(6) N(1) . . . 116.4(3) yes C(7) C(6) O(4) . . . 121.3(3) yes C(6) C(7) H(3C7) . . . 110(3) ? C(6) C(7) H(2C7) . . . 109(3) ? C(6) C(7) H(1C7) . . . 116(3) ? H(2C7) C(7) H(3C7) . . . 106(4) ? H(1C7) C(7) H(3C7) . . . 105(4) ? H(1C7) C(7) H(2C7) . . . 110(4) ? C(1) O(1) C(5) . . . 115.3(3) yes C(1) O(2) C(2) . . . 113.9(3) yes C(3) O(3) H(1O3) . . . 111(3) ? C(4) N(1) C(6) . . . 122.1(3) yes C(6) N(1) H(1N1) . . . 119(2) ? C(4) N(1) H(1N1) . . . 119(2) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C(1) H(1C1) . . 0.99(3) ? C(1) H(2C1) . . 0.98(4) ? C(1) O(1) . . 1.411(4) yes C(1) O(2) . . 1.401(4) yes C(5) H(1C5) . . 0.95(3) ? C(5) H(2C5) . . 0.96(5) ? C(4) C(5) . . 1.523(5) yes C(5) O(1) . . 1.430(5) yes C(4) H(1C3) . . 0.92(3) ? C(3) C(4) . . 1.530(5) yes C(4) N(1) . . 1.448(5) yes C(3) H(1C3) . . 0.94(4) ? C(2) C(3) . . 1.508(5) yes C(3) O(3) . . 1.424(4) yes C(2) H(1C2) . . 0.94(4) ? C(2) H(2C2) . . 1.03(4) ? C(2) O(2) . . 1.435(5) yes C(6) C(7) . . 1.498(5) yes C(6) O(4) . . 1.228(3) yes C(6) N(1) . . 1.342(4) yes C(7) H(1C7) . . 0.91(4) ? C(7) H(2C7) . . 0.96(6) ? C(7) H(3C7) . . 0.96(4) ? O(3) H(1O3) . . 0.82(4) ? N(1) H(1N1) . . 0.83(3) ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 131156011